Found 93 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Displacement of [125I]Tyr54-alpha-bungarotoxin from rat alpha7 nAChR expressed in HEK293 cell membranes co-expressing human RIC3 measured after 2 hrs... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50164613
((-)-Spiro[1-azabicyclo(2.2.2)octane-3,5'-oxazolidi...)Show SMILES O=C1NC[C@@]2(CN3CCC2CC3)O1 |wU:4.13,(17.66,3,;16.71,1.79,;17.15,.32,;15.87,-.57,;14.65,.37,;14.65,-1.17,;13.32,-1.92,;13.8,-.68,;12.7,-.03,;13.32,1.16,;12,.37,;12,-1.17,;15.17,1.82,)| Show InChI InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 92 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-bungarotoxin from rat hippocampal alpha7 nAChR measured after 2 hrs by TopCount scintillation counting method |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211207
(CHEMBL3950038)Show SMILES C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3| Show InChI InChI=1S/C16H18N4OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-3-4-11(16)8-20/h1-2,5-6,11H,3-4,7-10H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211210
(CHEMBL3984925)Show SMILES C1N=C(Nc2ccc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(48.06,-43.88,;48.9,-42.58,;47.93,-41.39,;48.32,-39.9,;49.81,-39.5,;50.19,-38.02,;51.67,-37.61,;52.77,-38.7,;54.25,-38.3,;55.34,-39.38,;54.95,-40.88,;53.46,-41.27,;52.37,-40.19,;50.89,-40.59,;46.49,-41.94,;46.57,-43.48,;46.88,-45,;45.38,-44.31,;43.72,-45.03,;43.51,-43.53,;45.11,-42.83,;45.18,-41.05,;45.66,-42.26,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-15-13(3-1)5-6-16(20-15)21-17-19-11-18(23-17)12-22-9-7-14(18)8-10-22/h1-6,14H,7-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211200
(CHEMBL3974854)Show SMILES C1N=C(Nc2nc(cs2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.78,-39.79,;9.61,-38.49,;8.64,-37.3,;9.04,-35.81,;10.52,-35.41,;11.73,-36.37,;13.02,-35.53,;12.61,-34.04,;11.08,-33.97,;14.45,-36.08,;14.69,-37.6,;16.13,-38.15,;17.33,-37.18,;17.07,-35.65,;15.64,-35.11,;7.2,-37.85,;7.29,-39.39,;7.59,-40.91,;6.1,-40.22,;4.44,-40.94,;4.22,-39.44,;5.82,-38.74,;5.9,-36.96,;6.37,-38.17,)| Show InChI InChI=1S/C18H20N4OS/c1-2-4-13(5-3-1)15-10-24-17(20-15)21-16-19-11-18(23-16)12-22-8-6-14(18)7-9-22/h1-5,10,14H,6-9,11-12H2,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211198
(CHEMBL3961219)Show SMILES COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211215
(CHEMBL3898922)Show SMILES C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17)/t14-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211212
(CHEMBL3927589)Show SMILES C1N=C(Nc2ccccn2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(29.01,-30.28,;29.84,-28.99,;28.87,-27.79,;29.27,-26.3,;30.75,-25.9,;31.14,-24.42,;32.62,-24.01,;33.72,-25.1,;33.32,-26.59,;31.84,-26.99,;27.44,-28.35,;27.52,-29.88,;27.82,-31.4,;26.33,-30.72,;24.67,-31.43,;24.45,-29.93,;26.05,-29.23,;26.13,-27.45,;26.61,-28.66,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211202
(CHEMBL3981300)Show SMILES COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc2c1 |t:9,THB:20:12:15.16:19.18,(53.42,-23.9,;53.02,-22.42,;51.54,-22.03,;51.13,-20.54,;49.65,-20.15,;48.58,-21.23,;47.04,-21.15,;46.48,-22.59,;45,-22.99,;44.6,-24.48,;45.57,-25.68,;44.74,-26.97,;43.25,-26.58,;43.55,-28.09,;42.06,-27.41,;40.4,-28.12,;40.18,-26.62,;41.78,-25.92,;41.86,-24.14,;42.33,-25.35,;43.16,-25.04,;47.69,-23.56,;48.97,-22.71,;50.45,-23.11,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-14-13(8-12)19-16(24-14)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211220
(CHEMBL3970846)Show SMILES C1N=C(Nc2nc3ccccc3s2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211196
(CHEMBL3954179)Show SMILES C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211211
(CHEMBL3902912)Show SMILES C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)| Show InChI InChI=1S/C12H16N4OS/c1-4-16-5-2-9(1)12(8-16)7-14-10(17-12)15-11-13-3-6-18-11/h3,6,9H,1-2,4-5,7-8H2,(H,13,14,15) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211206
(CHEMBL3923346)Show SMILES C1CN2CC1C1(CN=C(Nc3nc4ccccc4s3)O1)C2 |t:8,TLB:6:5:1.0:3,THB:19:5:1.0:3| Show InChI InChI=1S/C15H16N4OS/c1-2-4-12-11(3-1)17-14(21-12)18-13-16-8-15(20-13)9-19-6-5-10(15)7-19/h1-4,10H,5-9H2,(H,16,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211208
(CHEMBL3926969)Show SMILES C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(46.52,-20.21,;47.35,-18.92,;46.38,-17.72,;46.78,-16.24,;48.26,-15.84,;48.64,-14.36,;50.12,-13.96,;51.22,-15.04,;50.82,-16.53,;49.34,-16.93,;50.5,-12.47,;52,-12.06,;52.39,-10.57,;51.29,-9.48,;49.79,-9.9,;49.41,-11.39,;44.95,-18.28,;45.04,-19.81,;45.34,-21.33,;43.85,-20.64,;42.19,-21.36,;41.98,-19.86,;43.57,-19.16,;43.65,-17.39,;44.12,-18.59,)| Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-9-21-18(12-16)23-19-22-13-20(25-19)14-24-10-7-17(20)8-11-24/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,21,22,23)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 85 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211097
(CHEMBL3973872)Show SMILES C1N=C(Nc2ccccc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(7.22,-8.53,;8.06,-7.24,;7.09,-6.04,;7.48,-4.55,;8.97,-4.15,;10.05,-5.24,;11.54,-4.84,;11.93,-3.35,;10.83,-2.26,;9.35,-2.67,;5.65,-6.6,;5.73,-8.13,;6.04,-9.65,;4.54,-8.97,;2.88,-9.68,;2.67,-8.18,;4.27,-7.48,;4.34,-5.7,;4.82,-6.91,)| Show InChI InChI=1S/C15H19N3O/c1-2-4-13(5-3-1)17-14-16-10-15(19-14)11-18-8-6-12(15)7-9-18/h1-5,12H,6-11H2,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211197
(CHEMBL3951064)Show SMILES [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2nc3ccccc3s2)O1 |r,t:11,TLB:21:7:5:3.2| Show InChI InChI=1S/C15H16N4OS/c1-2-4-12-11(3-1)17-14(21-12)18-13-16-8-15(20-13)9-19-6-5-10(15)7-19/h1-4,10H,5-9H2,(H,16,17,18)/t10-,15+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 480 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211214
(CHEMBL3934387)Show SMILES [H][C@@]12CN(CC11CN=C(Nc3nc4ccccc4s3)O1)CCC2 |r,t:8,TLB:6:5:2:21.20.22,THB:19:5:2:21.20.22| Show InChI InChI=1S/C16H18N4OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-3-4-11(16)8-20/h1-2,5-6,11H,3-4,7-10H2,(H,17,18,19)/t11-,16?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 950 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50206265
(CHEMBL3909084)Show SMILES C1N=C(Nc2nccc3ccccc23)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(64.82,-20.78,;65.66,-19.49,;64.69,-18.29,;65.08,-16.8,;66.57,-16.4,;67.65,-17.49,;69.14,-17.09,;69.54,-15.6,;68.43,-14.52,;68.83,-13.04,;67.74,-11.96,;66.25,-12.37,;65.87,-13.84,;66.95,-14.92,;63.25,-18.85,;63.33,-20.39,;63.63,-21.91,;62.14,-21.22,;60.48,-21.94,;60.26,-20.43,;61.86,-19.73,;61.94,-17.95,;62.42,-19.16,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-15-13(3-1)5-8-19-16(15)21-17-20-11-18(23-17)12-22-9-6-14(18)7-10-22/h1-5,8,14H,6-7,9-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211217
(CHEMBL3895986)Show SMILES C1N\C(OC11CN2CCC1CC2)=N/c1cccnc1 |THB:3:4:7.8:11.10,(29.34,-41.81,;30.17,-40.52,;29.2,-39.32,;27.77,-39.88,;27.85,-41.42,;28.15,-42.93,;26.66,-42.25,;25,-42.96,;24.78,-41.46,;26.38,-40.76,;26.46,-38.98,;26.94,-40.19,;29.6,-37.83,;31.08,-37.43,;31.47,-35.95,;32.95,-35.55,;34.05,-36.63,;33.65,-38.12,;32.17,-38.52,)| Show InChI InChI=1S/C14H18N4O/c1-2-12(8-15-5-1)17-13-16-9-14(19-13)10-18-6-3-11(14)4-7-18/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human ERG by patch clamp assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211204
(CHEMBL3972330)Show SMILES Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(71.05,-33.3,;69.97,-34.4,;70.37,-35.88,;69.29,-36.97,;67.81,-36.57,;66.52,-37.42,;65.32,-36.45,;63.83,-36.85,;63.44,-38.34,;64.41,-39.54,;63.57,-40.83,;62.08,-40.43,;62.39,-41.95,;60.89,-41.27,;59.23,-41.98,;59.02,-40.48,;60.62,-39.78,;60.69,-38,;61.17,-39.21,;62,-38.9,;65.87,-35.01,;67.41,-35.09,;68.49,-34.01,)| Show InChI InChI=1S/C17H20N4OS/c1-11-2-3-13-14(8-11)23-16(19-13)20-15-18-9-17(22-15)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211096
(CHEMBL3941279)Show SMILES C1N=C(Nc2nc3ccccc3s2)O[C@@]11CN2CCC1CC2 |r,wD:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)/t16-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211213
(CHEMBL3927478)Show SMILES Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(70.55,-22.03,;69.46,-23.12,;69.87,-24.61,;68.78,-25.69,;67.3,-25.29,;66.02,-26.14,;64.82,-25.17,;63.33,-25.58,;62.93,-27.06,;63.91,-28.26,;63.07,-29.55,;61.58,-29.16,;61.88,-30.68,;60.39,-29.99,;58.73,-30.71,;58.51,-29.2,;60.11,-28.51,;60.19,-26.72,;60.67,-27.93,;61.5,-27.62,;65.37,-23.73,;66.91,-23.81,;67.99,-22.73,)| Show InChI InChI=1S/C16H17ClN4OS/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(22-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211199
(CHEMBL3953577)Show SMILES Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(85.99,-.78,;84.9,-1.87,;85.31,-3.36,;84.22,-4.44,;82.74,-4.04,;81.46,-4.89,;80.25,-3.92,;78.77,-4.33,;78.37,-5.81,;79.34,-7.01,;78.51,-8.3,;77.02,-7.91,;77.32,-9.43,;75.83,-8.74,;74.17,-9.46,;73.95,-7.95,;75.55,-7.26,;75.63,-5.47,;76.1,-6.68,;76.94,-6.37,;80.81,-2.48,;82.35,-2.56,;83.42,-1.48,)| Show InChI InChI=1S/C16H18N4O2S/c21-11-1-2-12-13(7-11)23-15(18-12)19-14-17-8-16(22-14)9-20-5-3-10(16)4-6-20/h1-2,7,10,21H,3-6,8-9H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211203
(CHEMBL3980382)Show SMILES CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:10,THB:21:13:16.17:20.19,(72.49,-11.87,;71.4,-12.97,;69.91,-12.57,;68.83,-13.67,;69.23,-15.15,;68.14,-16.24,;66.66,-15.84,;65.38,-16.68,;64.18,-15.72,;62.69,-16.12,;62.29,-17.61,;63.27,-18.8,;62.43,-20.1,;60.94,-19.7,;61.24,-21.22,;59.75,-20.53,;58.09,-21.25,;57.88,-19.75,;59.48,-19.05,;59.55,-17.27,;60.03,-18.48,;60.86,-18.17,;64.73,-14.28,;66.27,-14.36,;67.35,-13.27,)| Show InChI InChI=1S/C18H22N4O2S/c1-2-23-13-3-4-14-15(9-13)25-17(20-14)21-16-19-10-18(24-16)11-22-7-5-12(18)6-8-22/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211194
(CHEMBL3952532)Show SMILES COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:20:12:15.16:19.18,(53.71,-31.69,;52.22,-31.29,;51.13,-32.39,;51.54,-33.87,;50.45,-34.96,;48.97,-34.56,;47.69,-35.41,;46.48,-34.44,;45,-34.84,;44.6,-36.33,;45.57,-37.53,;44.74,-38.82,;43.25,-38.42,;43.55,-39.94,;42.06,-39.26,;40.4,-39.97,;40.18,-38.47,;41.78,-37.77,;41.86,-35.99,;42.33,-37.2,;43.16,-36.89,;47.04,-33,;48.58,-33.08,;49.65,-32,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211201
(CHEMBL3945453)Show SMILES C1N=C(Nc2ncc(s2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.59,-29.71,;9.43,-28.42,;8.46,-27.22,;8.85,-25.73,;10.34,-25.33,;11.54,-26.3,;12.83,-25.45,;12.43,-23.97,;10.89,-23.89,;13.39,-22.77,;14.91,-23.01,;15.88,-21.81,;15.32,-20.38,;13.79,-20.14,;12.84,-21.34,;7.02,-27.78,;7.1,-29.31,;7.41,-30.83,;5.91,-30.15,;4.25,-30.86,;4.04,-29.36,;5.64,-28.66,;5.71,-26.88,;6.19,-28.09,)| Show InChI InChI=1S/C18H20N4OS/c1-2-4-13(5-3-1)15-10-19-17(24-15)21-16-20-11-18(23-16)12-22-8-6-14(18)7-9-22/h1-5,10,14H,6-9,11-12H2,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211209
(CHEMBL3907949)Show SMILES C1N=C(Nc2ccc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(11.88,-26.96,;12.71,-25.67,;11.74,-24.47,;12.13,-22.98,;13.62,-22.58,;14,-21.1,;15.48,-20.69,;16.59,-21.78,;16.19,-23.27,;14.7,-23.67,;18.07,-21.38,;19.16,-22.47,;20.65,-22.07,;21.05,-20.57,;19.94,-19.48,;18.46,-19.9,;10.3,-25.03,;10.39,-26.57,;10.69,-28.08,;9.19,-27.4,;7.53,-28.11,;7.32,-26.61,;8.92,-25.92,;8.99,-24.14,;9.47,-25.34,)| Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-7-18(21-12-16)23-19-22-13-20(25-19)14-24-10-8-17(20)9-11-24/h1-7,12,17H,8-11,13-14H2,(H,21,22,23)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211190
(CHEMBL3910268)Show SMILES COc1cc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2cc1OC |t:8,THB:19:11:14.15:18.17,(71.43,-3.57,;70.34,-4.65,;68.86,-4.26,;67.77,-5.34,;66.29,-4.94,;65.01,-5.79,;63.81,-4.82,;62.32,-5.23,;61.92,-6.71,;62.9,-7.91,;62.06,-9.2,;60.57,-8.81,;60.87,-10.33,;59.38,-9.64,;57.72,-10.35,;57.5,-8.85,;59.11,-8.16,;59.18,-6.37,;59.66,-7.58,;60.49,-7.27,;64.36,-3.38,;65.9,-3.46,;66.98,-2.38,;68.46,-2.77,;69.54,-1.68,;71.03,-2.07,)| Show InChI InChI=1S/C18H22N4O3S/c1-23-13-7-12-15(8-14(13)24-2)26-17(20-12)21-16-19-9-18(25-16)10-22-5-3-11(18)4-6-22/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2B6 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 using BFC as substrate |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C19 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C8 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 using BZR as substrate |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211221
(CHEMBL3982852)Show SMILES C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(27.32,-19.86,;28.16,-18.56,;27.19,-17.37,;27.58,-15.88,;29.07,-15.48,;29.45,-14,;30.93,-13.6,;32.03,-14.68,;33.57,-14.59,;34.13,-16.03,;32.94,-17,;31.64,-16.17,;30.15,-16.57,;25.75,-17.93,;25.84,-19.46,;26.14,-20.98,;24.65,-20.29,;22.99,-21.01,;22.77,-19.51,;24.37,-18.81,;24.45,-17.03,;24.92,-18.24,)| Show InChI InChI=1S/C16H18N4OS/c1-2-14-13(18-10-22-14)7-12(1)19-15-17-8-16(21-15)9-20-5-3-11(16)4-6-20/h1-2,7,10-11H,3-6,8-9H2,(H,17,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211205
(CHEMBL3925945)Show SMILES COc1ccc2nc(NC3=NC4(CO3)CN3CCC4CC3)sc2c1 |t:9,THB:10:11:16.17:20.19,(18.31,-2.53,;16.82,-2.14,;15.74,-3.23,;16.14,-4.72,;15.05,-5.8,;13.58,-5.41,;12.29,-6.25,;11.09,-5.29,;9.6,-5.69,;9.21,-7.18,;7.77,-7.73,;7.85,-9.27,;9.34,-9.66,;10.18,-8.37,;8.16,-10.79,;6.66,-10.1,;5,-10.82,;4.79,-9.31,;6.39,-8.62,;6.46,-6.84,;6.94,-8.04,;11.64,-3.84,;13.18,-3.92,;14.26,-2.84,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(18-13)19-15-20-17(10-23-15)9-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211098
(CHEMBL3892238)Show SMILES C1N=C(Nc2ccncc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(43.47,-8.64,;44.31,-7.34,;43.34,-6.15,;43.73,-4.66,;45.22,-4.26,;46.3,-5.35,;47.79,-4.95,;48.18,-3.46,;47.08,-2.37,;45.6,-2.78,;41.9,-6.71,;41.98,-8.24,;42.29,-9.76,;40.79,-9.07,;39.13,-9.79,;38.92,-8.29,;40.52,-7.59,;40.59,-5.81,;41.07,-7.02,)| Show InChI InChI=1S/C14H18N4O/c1-5-15-6-2-12(1)17-13-16-9-14(19-13)10-18-7-3-11(14)4-8-18/h1-2,5-6,11H,3-4,7-10H2,(H,15,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211222
(CHEMBL3932288)Show SMILES COc1ccc2nc(NC3=NCCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:21:13:16.17:20.19,(16.33,-21.9,;14.79,-21.9,;14.02,-23.24,;14.79,-24.58,;14.02,-25.91,;12.48,-25.9,;11.46,-27.05,;10.05,-26.42,;8.71,-27.18,;8.71,-28.73,;10.04,-29.5,;10.04,-31.04,;8.71,-31.8,;7.37,-31.03,;7.68,-32.55,;6.19,-31.86,;4.54,-32.58,;4.32,-31.08,;5.92,-30.38,;5.99,-28.61,;6.47,-29.81,;7.37,-29.49,;10.21,-24.89,;11.72,-24.57,;12.49,-23.24,)| Show InChI InChI=1S/C18H22N4O2S/c1-23-13-2-3-14-15(10-13)25-17(20-14)21-16-19-7-6-18(24-16)11-22-8-4-12(18)5-9-22/h2-3,10,12H,4-9,11H2,1H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211192
(CHEMBL3969801)Show SMILES COc1ccc2nc(NC3=NC[C@]4(CN5CCC4CC5)O3)sc2c1 |r,wD:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >9.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM50211191
(CHEMBL3959798)Show SMILES COc1ccc2nc(\N=C3\OC4(CN3C)CN3CCC4CC3)sc2c1 |THB:10:11:17.18:21.20,(18.25,-13.3,;16.76,-12.91,;15.67,-14,;16.07,-15.49,;14.99,-16.58,;13.51,-16.18,;12.23,-17.02,;11.02,-16.06,;9.53,-16.46,;9.14,-17.95,;7.7,-18.5,;7.79,-20.04,;9.28,-20.44,;10.11,-19.14,;11.65,-19.06,;8.09,-21.56,;6.6,-20.87,;4.93,-21.59,;4.72,-20.09,;6.32,-19.39,;6.4,-17.61,;6.87,-18.82,;11.58,-14.62,;13.11,-14.69,;14.19,-13.61,)| Show InChI InChI=1S/C18H22N4O2S/c1-21-10-18(11-22-7-5-12(18)6-8-22)24-17(21)20-16-19-14-4-3-13(23-2)9-15(14)25-16/h3-4,9,12H,5-8,10-11H2,1-2H3/b20-17+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211096
(CHEMBL3941279)Show SMILES C1N=C(Nc2nc3ccccc3s2)O[C@@]11CN2CCC1CC2 |r,wD:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)/t16-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211196
(CHEMBL3954179)Show SMILES C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211194
(CHEMBL3952532)Show SMILES COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:20:12:15.16:19.18,(53.71,-31.69,;52.22,-31.29,;51.13,-32.39,;51.54,-33.87,;50.45,-34.96,;48.97,-34.56,;47.69,-35.41,;46.48,-34.44,;45,-34.84,;44.6,-36.33,;45.57,-37.53,;44.74,-38.82,;43.25,-38.42,;43.55,-39.94,;42.06,-39.26,;40.4,-39.97,;40.18,-38.47,;41.78,-37.77,;41.86,-35.99,;42.33,-37.2,;43.16,-36.89,;47.04,-33,;48.58,-33.08,;49.65,-32,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211197
(CHEMBL3951064)Show SMILES [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2nc3ccccc3s2)O1 |r,t:11,TLB:21:7:5:3.2| Show InChI InChI=1S/C15H16N4OS/c1-2-4-12-11(3-1)17-14(21-12)18-13-16-8-15(20-13)9-19-6-5-10(15)7-19/h1-4,10H,5-9H2,(H,16,17,18)/t10-,15+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211201
(CHEMBL3945453)Show SMILES C1N=C(Nc2ncc(s2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.59,-29.71,;9.43,-28.42,;8.46,-27.22,;8.85,-25.73,;10.34,-25.33,;11.54,-26.3,;12.83,-25.45,;12.43,-23.97,;10.89,-23.89,;13.39,-22.77,;14.91,-23.01,;15.88,-21.81,;15.32,-20.38,;13.79,-20.14,;12.84,-21.34,;7.02,-27.78,;7.1,-29.31,;7.41,-30.83,;5.91,-30.15,;4.25,-30.86,;4.04,-29.36,;5.64,-28.66,;5.71,-26.88,;6.19,-28.09,)| Show InChI InChI=1S/C18H20N4OS/c1-2-4-13(5-3-1)15-10-19-17(24-15)21-16-20-11-18(23-16)12-22-8-6-14(18)7-9-22/h1-5,10,14H,6-9,11-12H2,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211206
(CHEMBL3923346)Show SMILES C1CN2CC1C1(CN=C(Nc3nc4ccccc4s3)O1)C2 |t:8,TLB:6:5:1.0:3,THB:19:5:1.0:3| Show InChI InChI=1S/C15H16N4OS/c1-2-4-12-11(3-1)17-14(21-12)18-13-16-8-15(20-13)9-19-6-5-10(15)7-19/h1-4,10H,5-9H2,(H,16,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 260 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211213
(CHEMBL3927478)Show SMILES Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(70.55,-22.03,;69.46,-23.12,;69.87,-24.61,;68.78,-25.69,;67.3,-25.29,;66.02,-26.14,;64.82,-25.17,;63.33,-25.58,;62.93,-27.06,;63.91,-28.26,;63.07,-29.55,;61.58,-29.16,;61.88,-30.68,;60.39,-29.99,;58.73,-30.71,;58.51,-29.2,;60.11,-28.51,;60.19,-26.72,;60.67,-27.93,;61.5,-27.62,;65.37,-23.73,;66.91,-23.81,;67.99,-22.73,)| Show InChI InChI=1S/C16H17ClN4OS/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(22-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 150 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211204
(CHEMBL3972330)Show SMILES Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(71.05,-33.3,;69.97,-34.4,;70.37,-35.88,;69.29,-36.97,;67.81,-36.57,;66.52,-37.42,;65.32,-36.45,;63.83,-36.85,;63.44,-38.34,;64.41,-39.54,;63.57,-40.83,;62.08,-40.43,;62.39,-41.95,;60.89,-41.27,;59.23,-41.98,;59.02,-40.48,;60.62,-39.78,;60.69,-38,;61.17,-39.21,;62,-38.9,;65.87,-35.01,;67.41,-35.09,;68.49,-34.01,)| Show InChI InChI=1S/C17H20N4OS/c1-11-2-3-13-14(8-11)23-16(19-13)20-15-18-9-17(22-15)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50206265
(CHEMBL3909084)Show SMILES C1N=C(Nc2nccc3ccccc23)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(64.82,-20.78,;65.66,-19.49,;64.69,-18.29,;65.08,-16.8,;66.57,-16.4,;67.65,-17.49,;69.14,-17.09,;69.54,-15.6,;68.43,-14.52,;68.83,-13.04,;67.74,-11.96,;66.25,-12.37,;65.87,-13.84,;66.95,-14.92,;63.25,-18.85,;63.33,-20.39,;63.63,-21.91,;62.14,-21.22,;60.48,-21.94,;60.26,-20.43,;61.86,-19.73,;61.94,-17.95,;62.42,-19.16,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-15-13(3-1)5-8-19-16(15)21-17-20-11-18(23-17)12-22-9-6-14(18)7-10-22/h1-5,8,14H,6-7,9-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 210 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211199
(CHEMBL3953577)Show SMILES Oc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:8,THB:19:11:14.15:18.17,(85.99,-.78,;84.9,-1.87,;85.31,-3.36,;84.22,-4.44,;82.74,-4.04,;81.46,-4.89,;80.25,-3.92,;78.77,-4.33,;78.37,-5.81,;79.34,-7.01,;78.51,-8.3,;77.02,-7.91,;77.32,-9.43,;75.83,-8.74,;74.17,-9.46,;73.95,-7.95,;75.55,-7.26,;75.63,-5.47,;76.1,-6.68,;76.94,-6.37,;80.81,-2.48,;82.35,-2.56,;83.42,-1.48,)| Show InChI InChI=1S/C16H18N4O2S/c21-11-1-2-12-13(7-11)23-15(18-12)19-14-17-8-16(22-14)9-20-5-3-10(16)4-6-20/h1-2,7,10,21H,3-6,8-9H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 980 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211097
(CHEMBL3973872)Show SMILES C1N=C(Nc2ccccc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(7.22,-8.53,;8.06,-7.24,;7.09,-6.04,;7.48,-4.55,;8.97,-4.15,;10.05,-5.24,;11.54,-4.84,;11.93,-3.35,;10.83,-2.26,;9.35,-2.67,;5.65,-6.6,;5.73,-8.13,;6.04,-9.65,;4.54,-8.97,;2.88,-9.68,;2.67,-8.18,;4.27,-7.48,;4.34,-5.7,;4.82,-6.91,)| Show InChI InChI=1S/C15H19N3O/c1-2-4-13(5-3-1)17-14-16-10-15(19-14)11-18-8-6-12(15)7-9-18/h1-5,12H,6-11H2,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211202
(CHEMBL3981300)Show SMILES COc1ccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc2c1 |t:9,THB:20:12:15.16:19.18,(53.42,-23.9,;53.02,-22.42,;51.54,-22.03,;51.13,-20.54,;49.65,-20.15,;48.58,-21.23,;47.04,-21.15,;46.48,-22.59,;45,-22.99,;44.6,-24.48,;45.57,-25.68,;44.74,-26.97,;43.25,-26.58,;43.55,-28.09,;42.06,-27.41,;40.4,-28.12,;40.18,-26.62,;41.78,-25.92,;41.86,-24.14,;42.33,-25.35,;43.16,-25.04,;47.69,-23.56,;48.97,-22.71,;50.45,-23.11,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-14-13(8-12)19-16(24-14)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211205
(CHEMBL3925945)Show SMILES COc1ccc2nc(NC3=NC4(CO3)CN3CCC4CC3)sc2c1 |t:9,THB:10:11:16.17:20.19,(18.31,-2.53,;16.82,-2.14,;15.74,-3.23,;16.14,-4.72,;15.05,-5.8,;13.58,-5.41,;12.29,-6.25,;11.09,-5.29,;9.6,-5.69,;9.21,-7.18,;7.77,-7.73,;7.85,-9.27,;9.34,-9.66,;10.18,-8.37,;8.16,-10.79,;6.66,-10.1,;5,-10.82,;4.79,-9.31,;6.39,-8.62,;6.46,-6.84,;6.94,-8.04,;11.64,-3.84,;13.18,-3.92,;14.26,-2.84,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(18-13)19-15-20-17(10-23-15)9-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 7.80E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Acetylcholine receptor subunit delta
(Rattus norvegicus) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211196
(CHEMBL3954179)Show SMILES C1N=C(Nc2nc3ccccc3s2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(24.52,-9.98,;25.36,-8.69,;24.39,-7.5,;24.78,-6.01,;26.27,-5.61,;27.47,-6.57,;28.75,-5.73,;30.23,-6.12,;31.32,-5.04,;30.92,-3.55,;29.44,-3.16,;28.36,-4.24,;26.82,-4.16,;22.95,-8.05,;23.03,-9.59,;23.33,-11.11,;21.84,-10.42,;20.18,-11.14,;19.97,-9.63,;21.57,-8.94,;21.64,-7.16,;22.12,-8.36,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 500 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-4/beta-2
(Rattus norvegicus (Rat)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211192
(CHEMBL3969801)Show SMILES COc1ccc2nc(NC3=NC[C@]4(CN5CCC4CC5)O3)sc2c1 |r,wD:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211200
(CHEMBL3974854)Show SMILES C1N=C(Nc2nc(cs2)-c2ccccc2)OC11CN2CCC1CC2 |t:1,THB:15:16:19.20:23.22,(8.78,-39.79,;9.61,-38.49,;8.64,-37.3,;9.04,-35.81,;10.52,-35.41,;11.73,-36.37,;13.02,-35.53,;12.61,-34.04,;11.08,-33.97,;14.45,-36.08,;14.69,-37.6,;16.13,-38.15,;17.33,-37.18,;17.07,-35.65,;15.64,-35.11,;7.2,-37.85,;7.29,-39.39,;7.59,-40.91,;6.1,-40.22,;4.44,-40.94,;4.22,-39.44,;5.82,-38.74,;5.9,-36.96,;6.37,-38.17,)| Show InChI InChI=1S/C18H20N4OS/c1-2-4-13(5-3-1)15-10-24-17(20-15)21-16-19-11-18(23-16)12-22-8-6-14(18)7-9-22/h1-5,10,14H,6-9,11-12H2,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 450 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211203
(CHEMBL3980382)Show SMILES CCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:10,THB:21:13:16.17:20.19,(72.49,-11.87,;71.4,-12.97,;69.91,-12.57,;68.83,-13.67,;69.23,-15.15,;68.14,-16.24,;66.66,-15.84,;65.38,-16.68,;64.18,-15.72,;62.69,-16.12,;62.29,-17.61,;63.27,-18.8,;62.43,-20.1,;60.94,-19.7,;61.24,-21.22,;59.75,-20.53,;58.09,-21.25,;57.88,-19.75,;59.48,-19.05,;59.55,-17.27,;60.03,-18.48,;60.86,-18.17,;64.73,-14.28,;66.27,-14.36,;67.35,-13.27,)| Show InChI InChI=1S/C18H22N4O2S/c1-2-23-13-3-4-14-15(9-13)25-17(20-14)21-16-19-10-18(24-16)11-22-7-5-12(18)6-8-22/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 320 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211208
(CHEMBL3926969)Show SMILES C1N=C(Nc2cc(ccn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(46.52,-20.21,;47.35,-18.92,;46.38,-17.72,;46.78,-16.24,;48.26,-15.84,;48.64,-14.36,;50.12,-13.96,;51.22,-15.04,;50.82,-16.53,;49.34,-16.93,;50.5,-12.47,;52,-12.06,;52.39,-10.57,;51.29,-9.48,;49.79,-9.9,;49.41,-11.39,;44.95,-18.28,;45.04,-19.81,;45.34,-21.33,;43.85,-20.64,;42.19,-21.36,;41.98,-19.86,;43.57,-19.16,;43.65,-17.39,;44.12,-18.59,)| Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-9-21-18(12-16)23-19-22-13-20(25-19)14-24-10-7-17(20)8-11-24/h1-6,9,12,17H,7-8,10-11,13-14H2,(H,21,22,23)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 8.90 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211211
(CHEMBL3902912)Show SMILES C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)| Show InChI InChI=1S/C12H16N4OS/c1-4-16-5-2-9(1)12(8-16)7-14-10(17-12)15-11-13-3-6-18-11/h3,6,9H,1-2,4-5,7-8H2,(H,13,14,15) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211197
(CHEMBL3951064)Show SMILES [H][C@@]12CCN(C1)C[C@@]21CN=C(Nc2nc3ccccc3s2)O1 |r,t:11,TLB:21:7:5:3.2| Show InChI InChI=1S/C15H16N4OS/c1-2-4-12-11(3-1)17-14(21-12)18-13-16-8-15(20-13)9-19-6-5-10(15)7-19/h1-4,10H,5-9H2,(H,16,17,18)/t10-,15+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 280 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211217
(CHEMBL3895986)Show SMILES C1N\C(OC11CN2CCC1CC2)=N/c1cccnc1 |THB:3:4:7.8:11.10,(29.34,-41.81,;30.17,-40.52,;29.2,-39.32,;27.77,-39.88,;27.85,-41.42,;28.15,-42.93,;26.66,-42.25,;25,-42.96,;24.78,-41.46,;26.38,-40.76,;26.46,-38.98,;26.94,-40.19,;29.6,-37.83,;31.08,-37.43,;31.47,-35.95,;32.95,-35.55,;34.05,-36.63,;33.65,-38.12,;32.17,-38.52,)| Show InChI InChI=1S/C14H18N4O/c1-2-12(8-15-5-1)17-13-16-9-14(19-13)10-18-6-3-11(14)4-7-18/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211211
(CHEMBL3902912)Show SMILES C1N=C(Nc2nccs2)OC11CN2CCC1CC2 |t:1,THB:9:10:13.14:17.16,(7.52,-18.74,;8.35,-17.45,;7.38,-16.26,;7.78,-14.77,;9.26,-14.37,;10.47,-15.33,;11.76,-14.49,;11.35,-13,;9.82,-12.93,;5.94,-16.81,;6.03,-18.35,;6.33,-19.87,;4.84,-19.18,;3.18,-19.9,;2.96,-18.39,;4.56,-17.7,;4.64,-15.92,;5.11,-17.12,)| Show InChI InChI=1S/C12H16N4OS/c1-4-16-5-2-9(1)12(8-16)7-14-10(17-12)15-11-13-3-6-18-11/h3,6,9H,1-2,4-5,7-8H2,(H,13,14,15) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211212
(CHEMBL3927589)Show SMILES C1N=C(Nc2ccccn2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(29.01,-30.28,;29.84,-28.99,;28.87,-27.79,;29.27,-26.3,;30.75,-25.9,;31.14,-24.42,;32.62,-24.01,;33.72,-25.1,;33.32,-26.59,;31.84,-26.99,;27.44,-28.35,;27.52,-29.88,;27.82,-31.4,;26.33,-30.72,;24.67,-31.43,;24.45,-29.93,;26.05,-29.23,;26.13,-27.45,;26.61,-28.66,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 180 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211190
(CHEMBL3910268)Show SMILES COc1cc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2cc1OC |t:8,THB:19:11:14.15:18.17,(71.43,-3.57,;70.34,-4.65,;68.86,-4.26,;67.77,-5.34,;66.29,-4.94,;65.01,-5.79,;63.81,-4.82,;62.32,-5.23,;61.92,-6.71,;62.9,-7.91,;62.06,-9.2,;60.57,-8.81,;60.87,-10.33,;59.38,-9.64,;57.72,-10.35,;57.5,-8.85,;59.11,-8.16,;59.18,-6.37,;59.66,-7.58,;60.49,-7.27,;64.36,-3.38,;65.9,-3.46,;66.98,-2.38,;68.46,-2.77,;69.54,-1.68,;71.03,-2.07,)| Show InChI InChI=1S/C18H22N4O3S/c1-23-13-7-12-15(8-14(13)24-2)26-17(20-12)21-16-19-9-18(25-16)10-22-5-3-11(18)4-6-22/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-3/beta-4
(Rattus norvegicus (Rat)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211191
(CHEMBL3959798)Show SMILES COc1ccc2nc(\N=C3\OC4(CN3C)CN3CCC4CC3)sc2c1 |THB:10:11:17.18:21.20,(18.25,-13.3,;16.76,-12.91,;15.67,-14,;16.07,-15.49,;14.99,-16.58,;13.51,-16.18,;12.23,-17.02,;11.02,-16.06,;9.53,-16.46,;9.14,-17.95,;7.7,-18.5,;7.79,-20.04,;9.28,-20.44,;10.11,-19.14,;11.65,-19.06,;8.09,-21.56,;6.6,-20.87,;4.93,-21.59,;4.72,-20.09,;6.32,-19.39,;6.4,-17.61,;6.87,-18.82,;11.58,-14.62,;13.11,-14.69,;14.19,-13.61,)| Show InChI InChI=1S/C18H22N4O2S/c1-21-10-18(11-22-7-5-12(18)6-8-22)24-17(21)20-16-19-14-4-3-13(23-2)9-15(14)25-16/h3-4,9,12H,5-8,10-11H2,1-2H3/b20-17+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211215
(CHEMBL3898922)Show SMILES C1N=C(Nc2ccccn2)O[C@]11CN2CCC1CC2 |r,wU:11.11,t:1,THB:10:11:14.15:18.17,(46.07,-8.61,;46.9,-7.32,;45.93,-6.12,;46.33,-4.64,;47.81,-4.23,;48.2,-2.75,;49.68,-2.35,;50.78,-3.44,;50.38,-4.92,;48.9,-5.33,;44.5,-6.68,;44.58,-8.22,;44.88,-9.74,;43.39,-9.05,;41.73,-9.76,;41.51,-8.26,;43.11,-7.57,;43.19,-5.78,;43.67,-6.99,)| Show InChI InChI=1S/C14H18N4O/c1-2-6-15-12(3-1)17-13-16-9-14(19-13)10-18-7-4-11(14)5-8-18/h1-3,6,11H,4-5,7-10H2,(H,15,16,17)/t14-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211210
(CHEMBL3984925)Show SMILES C1N=C(Nc2ccc3ccccc3n2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,THB:14:15:18.19:22.21,(48.06,-43.88,;48.9,-42.58,;47.93,-41.39,;48.32,-39.9,;49.81,-39.5,;50.19,-38.02,;51.67,-37.61,;52.77,-38.7,;54.25,-38.3,;55.34,-39.38,;54.95,-40.88,;53.46,-41.27,;52.37,-40.19,;50.89,-40.59,;46.49,-41.94,;46.57,-43.48,;46.88,-45,;45.38,-44.31,;43.72,-45.03,;43.51,-43.53,;45.11,-42.83,;45.18,-41.05,;45.66,-42.26,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-15-13(3-1)5-6-16(20-15)21-17-19-11-18(23-17)12-22-9-7-14(18)8-10-22/h1-6,14H,7-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 26 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Acetylcholine receptor subunit alpha/beta/delta/epsilon
(Rattus norvegicus-RAT) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha1beta1deltaepsilon nAChR expressed in HEK293 cells for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211221
(CHEMBL3982852)Show SMILES C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2 |t:1,THB:13:14:17.18:21.20,(27.32,-19.86,;28.16,-18.56,;27.19,-17.37,;27.58,-15.88,;29.07,-15.48,;29.45,-14,;30.93,-13.6,;32.03,-14.68,;33.57,-14.59,;34.13,-16.03,;32.94,-17,;31.64,-16.17,;30.15,-16.57,;25.75,-17.93,;25.84,-19.46,;26.14,-20.98,;24.65,-20.29,;22.99,-21.01,;22.77,-19.51,;24.37,-18.81,;24.45,-17.03,;24.92,-18.24,)| Show InChI InChI=1S/C16H18N4OS/c1-2-14-13(18-10-22-14)7-12(1)19-15-17-8-16(21-15)9-20-5-3-11(16)4-6-20/h1-2,7,10-11H,3-6,8-9H2,(H,17,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.10E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 9.30 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50206243
(CHEMBL3918431)Show SMILES C1N=C(Nc2cc3ccccc3cn2)O[C@]11CN2CCC1CC2 |r,wU:15.16,t:1,TLB:14:15:18.19:22.21,THB:0:15:18.19:22.21,(17.63,-8.02,;19,-7.33,;18.76,-5.81,;19.85,-4.72,;21.34,-5.11,;22.41,-4.02,;23.9,-4.41,;24.98,-3.32,;26.47,-3.71,;26.88,-5.2,;25.79,-6.3,;24.3,-5.9,;23.22,-7,;21.73,-6.6,;17.24,-5.56,;16.54,-6.93,;15.8,-8.21,;14.52,-7.62,;14.52,-5.71,;15.36,-4.63,;15.36,-6.25,;13.79,-6.93,;13,-8.11,)| Show InChI InChI=1S/C18H20N4O/c1-2-4-14-10-19-16(9-13(14)3-1)21-17-20-11-18(23-17)12-22-7-5-15(18)6-8-22/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 140 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211209
(CHEMBL3907949)Show SMILES C1N=C(Nc2ccc(cn2)-c2ccccc2)O[C@]11CN2CCC1CC2 |r,wU:17.18,t:1,THB:16:17:20.21:24.23,(11.88,-26.96,;12.71,-25.67,;11.74,-24.47,;12.13,-22.98,;13.62,-22.58,;14,-21.1,;15.48,-20.69,;16.59,-21.78,;16.19,-23.27,;14.7,-23.67,;18.07,-21.38,;19.16,-22.47,;20.65,-22.07,;21.05,-20.57,;19.94,-19.48,;18.46,-19.9,;10.3,-25.03,;10.39,-26.57,;10.69,-28.08,;9.19,-27.4,;7.53,-28.11,;7.32,-26.61,;8.92,-25.92,;8.99,-24.14,;9.47,-25.34,)| Show InChI InChI=1S/C20H22N4O/c1-2-4-15(5-3-1)16-6-7-18(21-12-16)23-19-22-13-20(25-19)14-24-10-8-17(20)9-11-24/h1-7,12,17H,8-11,13-14H2,(H,21,22,23)/t20-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 750 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211195
(CHEMBL3944506)Show SMILES COc1ccc2nc(NC3=NC[C@@]4(CN5CCC4CC5)O3)sc2c1 |r,wU:12.21,t:9,THB:20:12:15.16:19.18,(37.09,-40.85,;35.6,-40.46,;34.52,-41.55,;34.92,-43.04,;33.83,-44.12,;32.35,-43.73,;31.07,-44.57,;29.87,-43.61,;28.38,-44.01,;27.98,-45.5,;28.96,-46.69,;28.12,-47.99,;26.63,-47.59,;26.93,-49.11,;25.44,-48.42,;23.78,-49.14,;23.56,-47.64,;25.16,-46.94,;25.24,-45.16,;25.72,-46.36,;26.55,-46.05,;30.42,-42.17,;31.96,-42.24,;33.04,-41.16,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211222
(CHEMBL3932288)Show SMILES COc1ccc2nc(NC3=NCCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:21:13:16.17:20.19,(16.33,-21.9,;14.79,-21.9,;14.02,-23.24,;14.79,-24.58,;14.02,-25.91,;12.48,-25.9,;11.46,-27.05,;10.05,-26.42,;8.71,-27.18,;8.71,-28.73,;10.04,-29.5,;10.04,-31.04,;8.71,-31.8,;7.37,-31.03,;7.68,-32.55,;6.19,-31.86,;4.54,-32.58,;4.32,-31.08,;5.92,-30.38,;5.99,-28.61,;6.47,-29.81,;7.37,-29.49,;10.21,-24.89,;11.72,-24.57,;12.49,-23.24,)| Show InChI InChI=1S/C18H22N4O2S/c1-23-13-2-3-14-15(10-13)25-17(20-14)21-16-19-7-6-18(24-16)11-22-8-4-12(18)5-9-22/h2-3,10,12H,4-9,11H2,1H3,(H,19,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211194
(CHEMBL3952532)Show SMILES COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1 |t:9,THB:20:12:15.16:19.18,(53.71,-31.69,;52.22,-31.29,;51.13,-32.39,;51.54,-33.87,;50.45,-34.96,;48.97,-34.56,;47.69,-35.41,;46.48,-34.44,;45,-34.84,;44.6,-36.33,;45.57,-37.53,;44.74,-38.82,;43.25,-38.42,;43.55,-39.94,;42.06,-39.26,;40.4,-39.97,;40.18,-38.47,;41.78,-37.77,;41.86,-35.99,;42.33,-37.2,;43.16,-36.89,;47.04,-33,;48.58,-33.08,;49.65,-32,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 600 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Partial agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 at holding potential of -90 mV by whole-cell voltage ... |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211198
(CHEMBL3961219)Show SMILES COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12 |t:10,THB:21:13:16.17:20.19,(49.13,-16.73,;50.22,-15.65,;49.82,-14.17,;50.91,-13.09,;50.51,-11.6,;49.03,-11.21,;47.95,-12.29,;46.41,-12.21,;45.86,-13.65,;44.37,-14.06,;43.97,-15.54,;44.95,-16.74,;44.11,-18.03,;42.62,-17.64,;42.92,-19.16,;41.43,-18.47,;39.77,-19.19,;39.55,-17.68,;41.15,-16.99,;41.23,-15.21,;41.71,-16.41,;42.54,-16.1,;47.06,-14.62,;48.34,-13.77,)| Show InChI InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 830 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211098
(CHEMBL3892238)Show SMILES C1N=C(Nc2ccncc2)OC11CN2CCC1CC2 |t:1,THB:10:11:14.15:18.17,(43.47,-8.64,;44.31,-7.34,;43.34,-6.15,;43.73,-4.66,;45.22,-4.26,;46.3,-5.35,;47.79,-4.95,;48.18,-3.46,;47.08,-2.37,;45.6,-2.78,;41.9,-6.71,;41.98,-8.24,;42.29,-9.76,;40.79,-9.07,;39.13,-9.79,;38.92,-8.29,;40.52,-7.59,;40.59,-5.81,;41.07,-7.02,)| Show InChI InChI=1S/C14H18N4O/c1-5-15-6-2-12(1)17-13-16-9-14(19-13)10-18-7-3-11(14)4-8-18/h1-2,5-6,11H,3-4,7-10H2,(H,15,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211207
(CHEMBL3950038)Show SMILES C1C2CCCN1CC21CN=C(Nc2nc3ccccc3s2)O1 |t:11,TLB:21:7:0:4.2.3| Show InChI InChI=1S/C16H18N4OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-3-4-11(16)8-20/h1-2,5-6,11H,3-4,7-10H2,(H,17,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211220
(CHEMBL3970846)Show SMILES C1N=C(Nc2nc3ccccc3s2)O[C@]11CN2CCC1CC2 |r,wU:14.15,t:1,THB:13:14:17.18:21.20,(28.88,-37.4,;29.71,-36.11,;28.74,-34.91,;29.14,-33.42,;30.62,-33.02,;31.83,-33.98,;33.11,-33.14,;34.59,-33.54,;35.68,-32.45,;35.27,-30.97,;33.79,-30.57,;32.72,-31.66,;31.18,-31.58,;27.31,-35.47,;27.39,-37,;27.69,-38.52,;26.2,-37.84,;24.54,-38.55,;24.32,-37.05,;25.92,-36.35,;26,-34.57,;26.47,-35.78,)| Show InChI InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50211214
(CHEMBL3934387)Show SMILES [H][C@@]12CN(CC11CN=C(Nc3nc4ccccc4s3)O1)CCC2 |r,t:8,TLB:6:5:2:21.20.22,THB:19:5:2:21.20.22| Show InChI InChI=1S/C16H18N4OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-17-9-16(21-14)10-20-7-3-4-11(16)8-20/h1-2,5-6,11H,3-4,7-10H2,(H,17,18,19)/t11-,16?/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 290 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay |
J Med Chem 59: 11171-11181 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H |
More data for this
Ligand-Target Pair | |
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