[IFM] LABORATOIRE D’INGÉNIERIE DES FONCTIONS MOLÉCULAIRES

GRALL

What: the Glycine Receptor Allosteric Ligand Library (GRALL) is the first database of allosteric modulators of a human synaptic receptor with a structural annotation based on their binding site on the receptor. GRALL offers a collection of 218 chemical entities with documented modulatory activities at homomeric glycine receptors (GlyR) α1 and α3, which includes agonists, antagonists, positive and negative allosteric modulators and large number of experimentally inactive compounds. The GRALL database provides an extensive overview of the pharmacology of a relevant drug target that is expected to boost the development of in silico methodologies for allosteric drug design.

Why: GRALL is a unique contribution to the field of neuropharmacology. This collection provides information on the chemical structure, the direction of modulation, the potency, the 3D molecular structure and quantum-mechanical charges of a large number of biologically active compounds at a human synaptic receptor. Most importantly, a large fraction of modulators in GRALL comes with a structural annotation of their ligand-binding site on the receptor, which was assigned using a level of confidence from 1 (highest) to 5 (lowest) depending on the quality of the evidence supporting the annotation. This information, which is currently missing in popular drug banks like ChEMBL, PubChem, or Binding DB provides a stringent benchmark that is expected to boost the development of predictive in silico strategies for allosteric drug design. Moreover, it can be used to combine ligand-based and structure-based approaches for drug design.

How: GRALL is organized as a web-accessible database, where compounds can be ranked by name, SMILES, chemical family, annotated binding site, level of confidence of annotation, the direction of modulation, the activity type and value. To extract information, the database can be searched using keywords (see below), or downloaded in the CSV format. For each entry, the database allows for immediate visualization of the 2D chemical structure and provides the DOI of the most relevant publication associated to it. The hyperlink in the last column provides access to the 3D representation in MOL2 format, which is suitable for straightforward visualization. The whole chemical library can also be directly downloaded in a multi MOL2 format for direct docking or virtual screening.

Contact: Dr. Marco Cecchini (mcecchini@unistra.fr)

Reference: Cerdan A.H., Sisquellas M., Pereira G., Gomes D.E.B., Changeux J-P. & Cecchini M. “The glycine receptor allosteric ligands library (GRALL)”. Bioinformatics 36, 3379–3384 (2020). https://doi.org/10.1093/bioinformatics/btaa170

Download:       CSV       MOL2

Annotation:

  • Chemical family: alcohol, alkaloid, aminoacid, avermectin, bilabolide, cannabinoid, cyanotriphenylborate, dihydropyridine, general_anesthetic, ginkgolic-acid, ginkgolide, glucocortico_steroid, glutamate, HTS, neurosteroid, phenylalanine, phenylpyrazole, picrotoxin, propofol, sulfonamide, tropeine.
  • Binding site: (+)-neurosteroid, (−)-neurosteroid, (LA)-tropeine, alcohol, ivermectin, orthosteric, pore, top_ECD or N.A.

  • Effect:
    0: Inactive
    +: Agonism or positive modulation
    −: Antagonism or negative modulation
    N.A.: Not Available
  • Activity type: EC50, IC50, Kd, Maximum_effect(%),Mean_potentiation(%) or N.A.
  • Level of confidence:
    1: High-Resolution Structure from GlyR
    2: High-Resolution Structure from other pLGIC + concordant evidence in GlyR
    3: Site-Directed Mutagenesis
    4: Modelling / Computational Studies
    5: Structural Similarities with annotated ligands
    N.A: Not Available

Update: We encourage researchers to contact us and submit missing or new molecules via the preformatted form (Submit new ligand). Upon verification, the transmitted information will be added to the database and published online.

NameStructureSMILESFamilyBinding SiteLevel of ConfidenceEffect α1Effect α3Activity Type α1Activity Value α1Activity Type α3Activity Value α3DOIDownload
conivaptan
Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2HTSN.AN.A0N.AEC50(uM)InactiveN.AN.A10.1021/jm501873p
PNU-120596
COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1ClHTSN.AN.A0N.AEC50(uM)InactiveN.AN.A10.1021/jm501873p
pimozide
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1HTSN.AN.A+N.AEC50(uM)1.7N.AN.A10.1021/jm501873p
cholecalciferol
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)CHTSN.AN.A+N.AEC50(uM)0.4N.AN.A10.1021/jm501873p
cinacalcet
C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12HTSN.AN.A+N.AEC50(uM)0.32N.AN.A10.1021/jm501873p
dutasteride
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)FHTSN.AN.A+N.AEC50(uM)0.33N.AN.A10.1021/jm501873p
sulindac
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1HTSN.AN.A+N.AEC50(uM)0.38N.AN.A10.1021/jm501873p
risperidone
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2HTSN.AN.A+N.AEC50(uM)0.32N.AN.A10.1021/jm501873p
adapalene
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2HTSN.AN.A+N.AEC50(uM)1.3N.AN.A10.1021/jm501873p
fluspirilene
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2HTSN.AN.A+N.AEC50(uM)1.2N.AN.A10.1021/jm501873p
mefloquine
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1HTSN.AN.A+N.AEC50(uM)2.5N.AN.A10.1021/jm501873p
astemizole
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1HTSN.AN.A+N.AEC50(uM)4.2N.AN.A10.1021/jm501873p
telmisartan
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1HTSN.AN.A+N.AEC50(uM)3.2N.AN.A10.1021/jm501873p
regorafenib
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1HTSN.AN.A+N.AEC50(uM)1.8N.AN.A10.1021/jm501873p
balansa-a-1
CC(C)=CCC/C(C)=C/CCC1=CCN(CC(=O)O)C1=OHTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-2
CC(C)=CCC/C(C)=C/CCC1=CC(=O)N(CC(=O)O)C1HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-3
CC(C)=CCC/C(C)=C/CCC1=CC(O)OC1=OHTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-4
CCOC1C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-5
CN1C(=[NH2+])N(C)/C(=C/c2c[nH]c3ccccc23)C1=OHTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-8
CN1C(=[NH2+])N(C)C(Cc2c[nH]c3ccccc23)C1=OHTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-10
N=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-12a
CN1C(=N)NC(=O)/C1=C\c1c[nH]c2ccccc12HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-12b
CN1C(=N)NC(=O)/C1=C/c1c[nH]c2ccccc12HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-13
CC(C)=CCC/C(C)=C/CCc1ccoc1HTSN.AN.A00IC50(uM)InactiveIC50(uM)Inactive10.1016/j.bmc.2013.04.061
balansa-a-6
CN1C(=O)/C(=C\c2c[nH]c3ccccc23)N(C)C1=OHTSN.AN.A--IC50(uM)200IC50(uM)6710.1016/j.bmc.2013.04.061
balansa-a-7
CN1C(=O)/C(=C/c2c[nH]c3ccccc23)N(C)C1=OHTSN.AN.A--IC50(uM)200IC50(uM)6710.1016/j.bmc.2013.04.061
balansa-a-9
CN1C(=N)N(C)[C@]2(Cc3c([nH]c4ccccc34)[C@@]3(C(=O)N(C)C(=N)N3C)[C@H]2c2c[nH]c3ccccc23)C1=OHTSN.AN.A--IC50(uM)27IC50(uM)30010.1016/j.bmc.2013.04.061
balansa-a-11a
CN1C(=O)NC(=O)/C1=C\c1c[nH]c2ccccc12HTSN.AN.A--IC50(uM)9IC50(uM)3410.1016/j.bmc.2013.04.061
balansa-a-11b
CN1C(=O)NC(=O)/C1=C/c1c[nH]c2ccccc12HTSN.AN.A--IC50(uM)9IC50(uM)3410.1016/j.bmc.2013.04.061
balansa-b-2
CC1=C[C@H](/C=C(\C)CCCc2ccoc2)[C@@]2(OC(=O)C(C)=C2OS(=O)(=O)[O-])[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A--Maximum_effect(%)34Maximum_effect(%)1710.1039/c3ob40861b
balansa-b-1
CC1=C[C@H](/C=C(\C)CCCc2ccoc2)[C@@]2(OC(=O)C(C)=C2O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A+-Maximum_effect(%)175Maximum_effect(%)4110.1039/c3ob40861b
balansa-b-5
CC1=C[C@H](/C=C(\C)CCCc2ccoc2)[C@@]2(OC(=O)C(C)(O)C2=O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A+-Maximum_effect(%)115Maximum_effect(%)4810.1039/c3ob40861b
balansa-b-6
CC1=C[C@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@@]2(OC(=O)C(C)(O)C2=O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A+-Maximum_effect(%)211Maximum_effect(%)5710.1039/c3ob40861b
balansa-b-7
CC1=C[C@H](/C=C(\C)CCCC2=CCOC2=O)[C@@]2(OC(=O)C(C)=C2O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A+-Maximum_effect(%)118Maximum_effect(%)8410.1039/c3ob40861b
balansa-b-8
CC1=C[C@H](/C=C(\C)CCCc2ccoc2)[C@@]2(OC(=O)C(C)=C2OCC(=O)O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A+-Maximum_effect(%)121Maximum_effect(%)7410.1039/c3ob40861b
stead-1
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(=O)O)c1OHTSN.AN.AN.A+N.AN.AMean_potentiation(%)206110.1177/1087057116657779
stead-2
O=S(=O)(NCCOc1cccc2cccnc12)c1ccc(F)cc1HTSN.AN.AN.A+N.AN.AMean_potentiation(%)271010.1177/1087057116657779
stead-3
COC(=O)c1cc(C(=O)O)cc(-c2ncco2)c1HTSN.AN.AN.A+N.AN.AMean_potentiation(%)25510.1177/1087057116657779
stead-4
O=C(O)c1ccc(C[C@H]2Sc3c(F)cccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1HTSN.AN.AN.A+N.AN.AMean_potentiation(%)39610.1177/1087057116657779
stead-5
CN1c2ncccc2N(Cc2ccccc2C(F)(F)F)C(=O)C1Cc1ccc(C(N)=O)cc1HTSN.AN.AN.A+N.AN.AMean_potentiation(%)30310.1177/1087057116657779
stead-6
O=C(O)c1ccc(C[C@@H]2Sc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1FHTSN.AN.AN.A+N.AN.AMean_potentiation(%)25910.1177/1087057116657779
stead-7
O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2cccc3cccnc23)c1HTSN.AN.AN.A+N.AN.AMean_potentiation(%)13610.1177/1087057116657779
balansa-b-3
CC1=C[C@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@@]2(OC(=O)C(C)=C2O)[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A++Maximum_effect(%)123Maximum_effect(%)36710.1039/c3ob40861b
balansa-b-4
CC1=C[C@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@@]2(OC(=O)C(C)=C2OS(=O)(=O)[O-])[C@@H]2[C@@H]1CC[C@H]2CHTSN.AN.A++Maximum_effect(%)190Maximum_effect(%)19010.1039/c3ob40861b
ethanol
CCOalcoholalcohol2++EC50(uM)50000N.AN.A10.1016/j.phrs.2015.07.002
butanol
CCCCOalcoholalcohol5++Kd(uM)14700Kd(uM)1470010.1016/S0028-3908(02)00213-7
11S-11-Aminostrychnine
N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54alkaloidorthosteric5-N.AKi(uM)0.741N.AN.A10.1021/acs.jnatprod.9b00180
N-11S-strychnine-11-ylpropionamide
CCC(=O)N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54alkaloidorthosteric5-N.AKi(uM)0.092N.AN.A10.1021/acs.jnatprod.9b00180
strychnine
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46alkaloidorthosteric1--Ki(uM)0.123N.AN.A10.1021/acs.jnatprod.9b00180
gelsemine
C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32alkaloidN.AN.A+-EC50(uM)0.59IC50(uM)36.710.1111/bph.13507
glycine
NCC(=O)Oaminoacidorthosteric1++Kd(uM)160N.AN.A10.1113/jphysiol.2002.037796
taurine
NCCS(=O)(=O)Oaminoacidorthosteric1++Kd(uM)460N.AN.A10.1113/jphysiol.2002.037796
beta-alanine
NCCC(=O)Oaminoacidorthosteric3++Kd(uM)360N.AN.A10.1113/jphysiol.2002.037796
GABA
NCCCC(=O)Oaminoacidorthosteric1+N.AEC50(uM)40000N.AN.A10.1111/j.1469-7793.1999.0369t.x
doramectin-b1a
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1Oavermectinivermectin3+N.AEC50(uM)1.9N.AN.A10.1074/jbc.M110.107789
emamectin-b1a
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2avermectinivermectin3+N.AEC50(uM)1.2N.AN.A10.1074/jbc.M110.107789
eprinomectin
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O1avermectinivermectin3+N.AEC50(uM)3.4N.AN.A10.1074/jbc.M110.107789
ivermectin-b1a
CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2avermectinivermectin1+N.AEC50(uM)1.7N.AN.A10.1074/jbc.M110.107789
moxidectin
CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1Cavermectinivermectin3+N.AEC50(uM)2.3N.AN.A10.1074/jbc.M110.107789
selamectin
CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@@]34O)O[C@@H](C)[C@@H]1Oavermectinivermectin3+N.AEC50(uM)3.6N.AN.A10.1074/JBC.M111.262634
bilobalide
CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@@]231bilabolidepore3-N.AIC50(uM)19.6N.AN.A10.1111/j.1471-4159.2006.03875.x
NV-31
CC(C)(C)C1(O)CCS(=O)CC1bilabolideivermectin3+0EC50(uM)0.17Maximum_effect(%)10010.1016/j.neulet.2008.02.022
THC
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21cannabinoidN.AN.A+N.AEC50(uM)0.086N.AN.A10.1124/mol.105.019174
anandamide
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOcannabinoidN.AN.A+0EC50(uM)0.038IC50(uM)Inactive10.1016/j.bcp.2008.07.037
HU-210
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21cannabinoidN.AN.A+-EC50(uM)0.27IC50(uM)0.0510.1016/j.bcp.2008.07.037
HU-308
CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1cannabinoidN.AN.A0-EC50(uM)InactiveIC50(uM)0.09710.1016/j.bcp.2008.07.037
N-Arachidonoyl-glycine
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNCC(=O)OcannabinoidN.AN.A0-EC50(uM)InactiveIC50(uM)1.3210.1016/j.bcp.2008.07.037
WIN-55212-3
Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3cannabinoidN.AN.A0-EC50(uM)InactiveIC50(uM)0.08610.1016/j.bcp.2008.07.037
2-Arachidonoylglycerol
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COcannabinoidN.AN.A--Maximum_effect(%)nosubtype40Maximum_effect(%)nosubtype4010.1523/JNEUROSCI.0977-05.2005
DH-CBD
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(CCCCC)cc1OcannabinoidN.AN.AN.A+N.AN.AMean_potentiation(%)98910.1084/jem.20120242
CBD
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OcannabinoidN.AN.AN.A+N.AN.AMean_potentiation(%)49110.1084/jem.20120242
DD-CBD
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(CCCCC)cc1cannabinoidN.AN.AN.A0N.AN.AMean_potentiation(%)Inactive10.1084/jem.20120242
N-Arachidonoyl-serine
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)OcannabinoidN.AN.A+-Mean_potentiation(%)175Mean_potentiation(%)5010.1371/journal.pone.0023886
Ajulemic-acid
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21cannabinoidN.AN.A+N.AEC50(uM)9.7N.AN.A10.1007/s00210-008-0366-8
cyanotriphenylborate
N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1cyanotriphenylboratepore3-N.AIC50(uM)1.3N.AN.A10.1073/pnas.91.19.8950
nicardipine
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1dihydropyridinepore3-N.AIC50(uM)3.3IC50(uM)29.210.1016/J.NEUROPHARM.2008.07.001
nifedipine
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]dihydropyridinepore3-N.AIC50(uM)10.6IC50(uM)3010.1016/J.NEUROPHARM.2008.07.001
nitrenpidine
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1dihydropyridinepore3-N.AMean_potentiation(%)17N.AN.A10.1046/j.0953-816x.2001.01599.x
enflurane
FC(F)OC(F)(F)C(F)Clgeneral_anestheticN.AN.A+N.AEC50(uM)500N.AN.A10.1038/sj.bjp.0703087
halothane
FC(F)(F)C(Cl)Brgeneral_anestheticN.AN.A+N.AEC50(uM)180N.AN.A10.1111/j.1476-5381.1996.tb15430.x
isoflurane
FC(F)OC(Cl)C(F)(F)Fgeneral_anestheticN.AN.A+N.AEC50(uM)270N.AN.A10.1038/sj.bjp.0703087
sevoflurane
FCOC(C(F)(F)F)C(F)(F)Fgeneral_anestheticN.AN.A+N.AEC50(uM)360N.AN.A10.1038/sj.bjp.0703087
methoxyflurane
COC(F)(F)C(Cl)Clgeneral_anestheticN.AN.A+N.AEC50(uM)540N.AN.A10.1038/sj.bjp.0703087
ginkgolic-acid
CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)Oginkgolic-acidN.AN.A++Maximum_effect(%)182Maximum_effect(%)10010.3389/fnmol.2015.00064
ginkgolide-A
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21Oginkgolidepore3-N.AIC50(uM)1.9N.AN.A10.1021/jm070003n
ginkgolide-B
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12Oginkgolidepore3-N.AIC50(uM)2.9N.AN.A10.1021/jm070003n
ginkgolide-C
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12Oginkgolidepore3-N.AIC50(uM)4.7N.AN.A10.1021/jm070003n
ginkgolide-J
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21Oginkgolidepore3-N.AIC50(uM)7.1N.AN.A10.1021/jm070003n
ginkgolide-M
C[C@@H]1C(=O)O[C@@H]2C1[C@@]13O[C@@H]4OC(=O)[C@H](O)[C@@]45[C@H](C(C)(C)C)[C@@H](O)[C@@H](OC1=O)[C@@]35[C@H]2Oginkgolidepore3-N.AIC50(uM)0.78N.AN.A10.1021/jm070003n
ginkgolide-X
CC1=C2C=C3O[C@@H]4OC(=O)[C@H](O)[C@@]45[C@H](C(C)(C)C)C[C@@H](O)[C@@]35C[C@@H]2OC1=Oginkgolidepore3-N.AIC50(uM)1.4N.AN.A10.1074/jbc.M109.079319
Jensen-6
C[C@@H]1C(=O)O[C@H]2[C@H]3OCO[C@H]4C(=O)O[C@H]5O[C@@]6(C(=O)O[C@H]7C[C@@H](C(C)(C)C)[C@@]54[C@]736)[C@@]12Oginkgolidepore5-N.AIC50(uM)12N.AN.A10.1021/jm070003n
Jensen-7
CC1=C2[C@H](C[C@@]34[C@@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]24C(=O)O5)OC1=Oginkgolidepore5-N.AIC50(uM)6.2N.AN.A10.1021/jm070003n
Jensen-12
CO[C@H]1C(=O)O[C@H]2O[C@]34C(=O)O[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14Oginkgolidepore5-N.AIC50(uM)9.8N.AN.A10.1021/jm070003n
Jensen-27
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5F)[C@@]12Oginkgolidepore5-N.AIC50(uM)7.3N.AN.A10.1021/jm070003n
Jensen-28
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5Cl)[C@@]12Oginkgolidepore5-N.AIC50(uM)7.6N.AN.A10.1021/jm070003n
Jensen-29
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@@H]5N=[N+]=[N-])[C@@]12Oginkgolidepore5-N.AIC50(uM)17N.AN.A10.1021/jm070003n
alpha-cortol
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)COglucocortico_steroidN.AN.A0N.AEC50(uM)InactiveN.AN.A10.1093/bja/aeh125
20alpha-dihydrocortisol
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(O)COglucocortico_steroidN.AN.A0N.AEC50(uM)InactiveN.AN.A10.1093/bja/aeh125
hydrocortisone
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COglucocortico_steroidN.AN.A0N.AEC50(uM)InactiveN.AN.A10.1093/bja/aeh125
AP5
N[C@H](CCCP(=O)(O)O)C(=O)OglutamateN.AN.A+N.AEC50(uM)49.4N.AN.A10.1038/nn.2633
L-glutamate
N[C@@H](CCC(=O)O)C(=O)OglutamateN.AN.A+N.AEC50(uM)19.9N.AN.A10.1038/nn.2633
CNQX
N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]glutamateN.AN.A-N.AMaximum_effect(%)73N.AN.A10.1038/nn.2633
NBQX
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12glutamateN.AN.A-N.AMaximum_effect(%)52N.AN.A10.1038/nn.2633
L-aspartate
N[C@@H](CC(=O)O)C(=O)OglutamateN.AN.A+N.AMaximum_effect(%)167N.AN.A10.1038/nn.2633
kainate
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)OglutamateN.AN.A+N.AMaximum_effect(%)218N.AN.A10.1038/nn.2633
kynurenic-acid
O=C(O)c1cc(=O)c2ccccc2[nH]1glutamateN.AN.A+N.AMaximum_effect(%)164N.AN.A10.1038/nn.2633
NMDA
CN[C@H](CC(=O)O)C(=O)OglutamateN.AN.A+N.AMaximum_effect(%)189N.AN.A10.1038/nn.2633
quisqualate
N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)OglutamateN.AN.A+N.AMaximum_effect(%)203N.AN.A10.1038/nn.2633
alphaxalone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12Cneurosteroid(+)-neurosteroid5+N.AEC50(uM)28N.AN.A10.1093/bja/aeh125
minaxolone
CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)C[C@@H](N(C)C)[C@@H]32)C[C@@H]1Oneurosteroid(+)-neurosteroid5+N.AEC50(uM)13N.AN.A10.1093/bja/aeh125
ORG-20599
C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CCl)CC[C@@H]12neurosteroid(+)-neurosteroid5+N.AEC50(uM)23N.AN.A10.1093/bja/aeh125
Pregnenolone-acetate
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1neurosteroid(+)-neurosteroid5+N.AEC50(uM)1.1N.AN.A10.1016/S0028-3908(01)00071-5
pregnenolone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12Cneurosteroid(+)-neurosteroid5+N.AEC50(uM)1.4N.AN.A10.1016/S0028-3908(01)00071-5
progesterone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CneurosteroidN.AN.A0N.AKi(uM)InactiveN.AN.A10.1016/S0028-3908(01)00071-5
Pregnenolone-succinate
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12Cneurosteroid(-)-neurosteroid5-N.AKi(uM)9.8N.AN.A10.1016/S0028-3908(01)00071-5
Pregnenolone-sulfate
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12Cneurosteroid(-)-neurosteroid2-N.AKi(uM)1.9N.AN.A10.1016/S0028-3908(01)00071-5
THDOC
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12neurosteroid(+)-neurosteroid2+N.AMaximum_effect(%)161N.AN.A10.1113/JP272122
Dehydroepiandrosterone-sulfate
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=Oneurosteroid(-)-neurosteroid5-N.AKi(uM)6.3N.AN.A10.1016/S0028-3908(01)00071-5
Androsterone-sulfate
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=Oneurosteroid(-)-neurosteroid5-N.AKi(uM)2.3N.AN.A10.1016/S0028-3908(01)00071-5
androsterone
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=Oneurosteroid(+)-neurosteroid5+N.AMaximum_effect(%)317N.AN.A10.1016/S0028-3908(01)00071-5
RU-5135
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(N)=N2neurosteroid(+)-neurosteroid5--IC50(uM)0.0531IC50(uM)0.053110.1111/j.1471-4159.1989.tb07256.x
pregnanolone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12Cneurosteroid(+)-neurosteroid2-N.AIC50(uM)1N.AN.A10.1093/bja/aeh125
allopregnanolone
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12Cneurosteroid(+)-neurosteroid4+N.AEC50(uM)0.25N.AN.A10.1093/bja/aeh125
sadek17-2
NC(Cc1cccc(-c2cccc(CC(=O)O)c2)c1)C(=O)OphenylalanineN.AN.A-N.AMaximum_effect(%)5N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-6
NC(Cc1cc(Cl)c(Cl)c(-c2cccc([N+](=O)[O-])c2)c1)C(=O)OphenylalanineN.AN.A-N.AMaximum_effect(%)80N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-7
NC(Cc1cc(Cl)c(Cl)c(-c2ccc([N+](=O)[O-])cc2)c1)C(=O)OphenylalanineN.AN.A-N.AMaximum_effect(%)90N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-1
NC(Cc1cccc(-c2ccc(CC(=O)O)cc2)c1)C(=O)OphenylalanineN.AN.A+N.AMaximum_effect(%)100N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-3
NC(Cc1cc(Cl)ccc1CCC(=O)O)C(=O)OphenylalanineN.AN.A+N.AMaximum_effect(%)120N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-4
NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)OphenylalanineN.AN.A+N.AMaximum_effect(%)110N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-5
NC(Cc1cccc(Cc2cccc(C(=O)O)c2)c1)C(=O)OphenylalanineN.AN.A+N.AMaximum_effect(%)160N.AN.A10.1016/j.eplepsyres.2017.05.008
sadek17-8
NC(Cc1cccc(Cc2ccc(C(=O)O)cc2)c1)C(=O)OphenylalanineN.AN.A+N.AMaximum_effect(%)110N.AN.A10.1016/j.eplepsyres.2017.05.008
fipronil
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)Fphenylpyrazolepore3--IC50(uM)1.96IC50(uM)0.3510.1111/j.1476-5381.2011.01722.x
lindane
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Clphenylpyrazolepore3--IC50(uM)0.9IC50(uM)0.2510.1111/j.1476-5381.2011.01722.x
picrotin
CC(C)(O)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14Cpicrotoxinpore1--IC50(uM)5.2IC50(uM)610.1111/j.1471-4159.2007.04850.x
picrotoxinin
C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14Cpicrotoxinpore1--IC50(uM)2.1IC50(uM)0.4310.1111/j.1471-4159.2007.04850.x
LT-01-25
CC(C)c1cc(C(=O)N2CCOCC2)cc(C(C)C)c1Opropofolalcohol5+N.AEC50(uM)0.00005N.AN.Apatent/US9676786B2
propofol
CC(C)c1cccc(C(C)C)c1Opropofolalcohol2+N.AEC50(uM)a1b12.5N.AN.A10.1213/01.ANE.0000120083.10269.54
2-6-DTBP
CC(C)(C)c1cccc(C(C)(C)C)c1Opropofolalcohol5++EC50(uM)a1b9.4Mean_potention(%)30910.1213/01.ANE.0000120083.10269.54
4-chloropropofol
CC(C)c1cc(Cl)cc(C(C)C)c1Opropofolalcohol5++EC50(uM)32EC50(uM)2110.1111/bph.13566
4-fluoropropofol
CC(C)c1cc(F)cc(C(C)C)c1Opropofolalcohol5++EC50(uM)78EC50(uM)4210.1111/bph.13566
4-bromopropofol
CC(C)c1cc(Br)cc(C(C)C)c1Opropofolalcohol5++EC50(uM)42EC50(uM)1110.1111/bph.13566
AM-1488
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++EC50(uM)0.33EC50(uM)0.4510.1038/nsmb.3329
AM-3607
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamidetop_ECD1++EC50(uM)0.03EC50(uM)0.0510.1038/nsmb.3329
bregman-2
O=S(=O)(c1ccc2c(c1)OCO2)N1C[C@H]2c3ccccc3-n3ccnc3[C@H]2C1sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-1
O=S(=O)(c1ccc2c(c1)OCO2)N1C[C@@H]2c3ccccc3-n3ccnc3[C@@H]2C1sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b6.310.1021/acs.jmedchem.6b01496
bregman-3
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.7810.1021/acs.jmedchem.6b01496
bregman-4
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2ccccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b6.310.1021/acs.jmedchem.6b01496
bregman-5
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(O)ccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.3910.1021/acs.jmedchem.6b01496
bregman-rac-6
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(C#N)ccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b12.510.1021/acs.jmedchem.6b01496
bregman-ent-6
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cc(C#N)ccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b12.510.1021/acs.jmedchem.6b01496
bregman-rac-7
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cc(F)ccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.7810.1021/acs.jmedchem.6b01496
bregman-ent-7
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cc(F)ccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.7810.1021/acs.jmedchem.6b01496
bregman-8
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ncccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.7810.1021/acs.jmedchem.6b01496
bregman-9
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.210.1021/acs.jmedchem.6b01496
bregman-rac-10
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccncc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b6.310.1021/acs.jmedchem.6b01496
bregman-ent-10
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2ccncc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b6.310.1021/acs.jmedchem.6b01496
bregman-rac-11
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cccnc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-ent-11
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cccnc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-12
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4[nH]cnc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-13
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)ncn4C)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-14
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ocnc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.3910.1021/acs.jmedchem.6b01496
bregman-15
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ncsc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b1.5610.1021/acs.jmedchem.6b01496
bregman-16
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccn4ccnc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-17
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCC4)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b1.5610.1021/acs.jmedchem.6b01496
bregman-18
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-19
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4ccoc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b1.5610.1021/acs.jmedchem.6b01496
bregman-20
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.210.1021/acs.jmedchem.6b01496
bregman-21
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)C[C@@H]2c2cnccc21sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-32
C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b0.0310.1021/acs.jmedchem.6b01496
bregman-33
C[C@@H]1[C@@H]2C(=O)N(C)c3ccncc3[C@@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamidetop_ECD5++N.AN.AEC50(uM)a3b3.110.1021/acs.jmedchem.6b01496
bregman-ent-9
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-ent-20
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-rac-22
CN1C(=O)[C@]2(F)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-ent-22
CN1C(=O)[C@@]2(F)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-23
CN1C(=O)[C@@]2(C)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2ccccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-rac-24
CN1C(=O)[C@]2(C#N)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-ent-24
CN1C(=O)[C@@]2(C#N)CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-rac-25
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@]2(C)c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-ent-25
CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@]2(C)c2cnccc21sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-26
C[C@H]1[C@@H]2c3cnccc3N(C)C(=O)[C@@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-27
C[C@@H]1[C@H]2c3cnccc3N(C)C(=O)[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-28
C[C@@H]1[C@@H]2c3cnccc3N(C)C(=O)[C@@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-29
C[C@H]1[C@H]2c3cnccc3N(C)C(=O)[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-30
C[C@@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
bregman-31
C[C@H]1[C@@H]2C(=O)N(C)c3ccncc3[C@@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2sulfonamideN.AN.A00N.AN.AEC50(uM)a3bInactive10.1021/acs.jmedchem.6b01496
SB-203186
O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12tropeineN.AN.A+N.AEC50(uM)0.01N.AN.A10.1111/j.1471-4159.2006.04242.x
MBN
COc1cccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1tropeineN.AN.A+N.AIC50(uM)1.5N.AN.A10.1111/j.1471-4159.2009.06083.x
zatosetron
CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2tropeineN.AN.A++Kd(uM)0.07Kd(uM)0.0710.1016/S0028-3908(02)00213-7
bemesetron
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2tropeineN.AN.A++Kd(uM)0.16Kd(uM)0.1610.1016/S0028-3908(02)00213-7
tropisetron
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1c[nH]c3ccccc13)C2tropeineN.AN.A++Kd(uM)0.09Kd(uM)0.0910.1016/S0028-3908(02)00213-7
atropine
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2tropeine(LA)-tropeine5--Kd(uM)1.6Kd(uM)1.610.1016/S0028-3908(02)00213-7
ondansetron
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=Otropeine(LA)-tropeine5--Kd(uM)12.1Kd(uM)12.110.1016/S0028-3908(02)00213-7
granisetron
CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2tropeine(LA)-tropeine2--Kd(uM)12.5Kd(uM)12.510.1016/S0028-3908(02)00213-7
SR-57227A
NC1CCN(c2cccc(Cl)n2)CC1tropeine(LA)-tropeine5--Kd(uM)13.8Kd(uM)13.810.1016/S0028-3908(02)00213-7
M-chlorophenylbiguanide
N=C(N)NC(=N)Nc1cccc(Cl)c1tropeine(LA)-tropeine5--Kd(uM)25.4Kd(uM)25.410.1016/S0028-3908(02)00213-7
mianserin
CN1CCN2c3ccccc3Cc3ccccc3C2C1tropeine(LA)-tropeine5--Kd(uM)32.2Kd(uM)32.210.1016/S0028-3908(02)00213-7
scopolamine
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21tropeine(LA)-tropeine5--Kd(uM)26Kd(uM)2610.1016/S0028-3908(02)00213-7
metoclopramide
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCtropeine(LA)-tropeine5--Kd(uM)229Kd(uM)22910.1016/S0028-3908(02)00213-7
3alpha-OH-tropane
CN1[C@H]2CC[C@@H]1C[C@H](O)C2tropeine(LA)-tropeine5--Kd(uM)290Kd(uM)29010.1016/S0028-3908(02)00213-7
cocaine
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CtropeineN.AN.A++Kd(uM)208.65Kd(uM)208.6510.1016/S0028-3908(02)00213-7
Maksay2004-2a
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2tropeineN.AN.A++Kd(uM)0.2Kd(uM)0.210.1021/jm040814g
Maksay2004-7
CCN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1ccccc1)C2tropeineN.AN.A++Kd(uM)0.97Kd(uM)0.9710.1021/jm040814g
Maksay2004-2b
CCc1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1tropeineN.AN.A++Kd(uM)0.69Kd(uM)0.6910.1021/jm040814g
Maksay2004-2c
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccc(N(O)O)cc1)C2tropeineN.AN.A++Kd(uM)1.02Kd(uM)1.0210.1021/jm040814g
Maksay2004-2d
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccc(C(C)(C)C)cc1)C2tropeineN.AN.A++Kd(uM)3.82Kd(uM)3.8210.1021/jm040814g
Maksay2004-2e
COc1cccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c1tropeineN.AN.A++Kd(uM)0.02Kd(uM)0.0210.1021/jm040814g
Maksay2004-2f
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cccc(Cl)c1)C2tropeineN.AN.A++Kd(uM)0.06Kd(uM)0.0610.1021/jm040814g
Maksay2004-2g
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cccc(N(O)O)c1)C2tropeineN.AN.A++Kd(uM)0.29Kd(uM)0.2910.1021/jm040814g
Maksay2004-2h
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C2tropeineN.AN.A++Kd(uM)0.18Kd(uM)0.1810.1021/jm040814g
Maksay2004-2i
COc1cc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc(OC)c1OCtropeineN.AN.A++Kd(uM)0.1Kd(uM)0.110.1021/jm040814g
Maksay2004-2j
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2tropeineN.AN.A++Kd(uM)0.06Kd(uM)0.0610.1021/jm040814g
Maksay2004-8
O=C(O[C@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1tropeine(LA)-tropeine5--Kd(uM)1.1Kd(uM)1.110.1021/jm040814g
Maksay2004-4a
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1ccccc1tropeineN.AN.A++Kd(uM)InactiveKd(uM)Inactive10.1021/jm040814g
Maksay2004-4b
COc1cccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1tropeineN.AN.A++Kd(uM)InactiveKd(uM)Inactive10.1021/jm040814g
Maksay2004-4c
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2)c1cccc(Cl)c1tropeineN.AN.A++Kd(uM)0.01Kd(uM)0.0110.1021/jm040814g
Maksay2004-4e
Nc1cccc(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1tropeine(LA)-tropeine5--Kd(uM)0.06Kd(uM)0.0610.1021/jm040814g
Maksay2004-2k
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2tropeineN.AN.A++Kd(uM)0.01Kd(uM)0.0110.1021/jm040814g
Maksay2004-4d
CC1(C)Cc2cc(Cl)cc(C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)N4)c2O1tropeineN.AN.A++Kd(uM)InactiveKd(uM)Inactive10.1021/jm040814g
Maksay2004-9
CCN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)c1ccccc1)C2tropeineN.AN.A++Kd(uM)0.4Kd(uM)0.410.1021/jm040814g
Maksay2004-10
CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1ccccc1)C2tropeineN.AN.A++Kd(uM)3.52Kd(uM)3.5210.1021/jm040814g

 

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