Found 21 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)) | BDBM50190686
((R)-3'-(2,3-dimethylbenzo[b]thiophen-5-yl)spiro[1-...)Show SMILES Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(27.52,-20.9,;26.53,-19.72,;25,-19.82,;24.43,-18.39,;22.98,-17.87,;22.71,-16.35,;23.89,-15.35,;25.34,-15.88,;25.6,-17.4,;26.9,-18.22,;28.33,-17.65,;23.82,-13.81,;22.53,-12.96,;22.94,-11.47,;22.66,-10.07,;21.3,-9.46,;19.83,-10.11,;20.03,-11.49,;21.57,-10.83,;21.82,-8.93,;21.38,-7.82,;24.48,-11.4,;25.02,-12.84,;26.52,-13.24,)| Show InChI InChI=1S/C19H22N2O3/c1-12-13(2)23-17-4-3-15(9-16(12)17)21-11-19(24-18(21)22)10-20-7-5-14(19)6-8-20/h3-4,9,14H,5-8,10-11H2,1-2H3/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190696
((2S)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...)Show SMILES Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:8.18,TLB:7:8:12.11:14.15,THB:16:8:12.11:14.15,(5.67,-5.62,;4.7,-4.42,;3.16,-4.5,;2.61,-3.06,;3.81,-2.09,;5.1,-2.93,;3.74,-.55,;2.45,.29,;2.85,1.77,;2.57,3.17,;1.22,3.79,;-.25,3.14,;-.05,1.76,;1.49,2.42,;1.74,4.32,;1.29,5.43,;4.39,1.85,;4.93,.41,;6.42,.01,)| Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190677
((R)-3'-(3-bromobenzo[b]thiophen-5-yl)spiro[1-azabi...)Show SMILES Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(18.37,-17.66,;16.95,-18.23,;16.58,-19.73,;15.04,-19.83,;14.48,-18.4,;13.03,-17.88,;12.76,-16.36,;13.94,-15.36,;15.38,-15.89,;15.65,-17.41,;13.87,-13.82,;12.58,-12.98,;12.99,-11.49,;12.71,-10.09,;11.36,-9.48,;9.89,-10.13,;10.08,-11.51,;11.62,-10.85,;11.87,-8.95,;11.43,-7.84,;14.52,-11.41,;15.07,-12.85,;16.56,-13.26,)| Show InChI InChI=1S/C17H17BrN2O3/c18-14-8-22-15-2-1-12(7-13(14)15)20-10-17(23-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190687
((R)-3'-(indan-5-yl)spiro[-1-azabicyclo[2.2.2]octan...)Show SMILES O=C1O[C@]2(CN1c1ccc3CCCc3c1)CN1CCC2CC1 |wU:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(14.11,.37,;12.62,.78,;12.07,2.22,;10.53,2.14,;10.12,.65,;11.42,-.19,;11.49,-1.74,;10.3,-2.73,;10.57,-4.26,;12.02,-4.78,;12.59,-6.21,;14.12,-6.1,;14.5,-4.61,;13.19,-3.79,;12.93,-2.27,;10.25,3.53,;8.9,4.15,;7.43,3.5,;7.62,2.12,;9.16,2.78,;9.42,4.68,;8.97,5.79,)| Show InChI InChI=1S/C18H22N2O2/c21-17-20(16-5-4-13-2-1-3-14(13)10-16)12-18(22-17)11-19-8-6-15(18)7-9-19/h4-5,10,15H,1-3,6-9,11-12H2/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190698
((R)-3'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-...)Show SMILES Cn1c2ccc(cc2oc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(13.44,-22.67,;14.15,-21.31,;13.47,-19.94,;11.99,-19.53,;11.61,-18.05,;12.7,-16.97,;14.18,-17.38,;14.57,-18.86,;15.93,-19.57,;15.67,-21.09,;16.75,-22.18,;12.6,-15.05,;11.01,-14.01,;11.5,-12.17,;11.16,-10.43,;9.48,-9.68,;7.66,-10.48,;7.9,-12.2,;9.81,-11.38,;10.12,-9.02,;9.57,-7.65,;13.4,-12.07,;14.09,-13.86,;15.94,-14.35,)| Show InChI InChI=1S/C17H19N3O4/c1-18-13-3-2-12(8-14(13)23-15(18)21)20-10-17(24-16(20)22)9-19-6-4-11(17)5-7-19/h2-3,8,11H,4-7,9-10H2,1H3/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 | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190684
((R)-3'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzothiazo...)Show SMILES Cn1c2ccc(cc2sc1=O)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(22.74,-23.72,;23.45,-22.36,;22.77,-20.99,;21.29,-20.58,;20.91,-19.1,;22,-18.02,;23.48,-18.43,;23.87,-19.91,;25.23,-20.62,;24.98,-22.14,;26.05,-23.24,;21.9,-16.11,;20.31,-15.06,;20.8,-13.22,;20.46,-11.49,;18.78,-10.73,;16.96,-11.53,;17.2,-13.25,;19.11,-12.43,;19.42,-10.07,;18.87,-8.7,;22.71,-13.12,;23.39,-14.91,;25.24,-15.4,)| Show InChI InChI=1S/C17H19N3O3S/c1-18-13-3-2-12(8-14(13)24-16(18)22)20-10-17(23-15(20)21)9-19-6-4-11(17)5-7-19/h2-3,8,11H,4-7,9-10H2,1H3/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 | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Neuronal acetylcholine receptor subunit alpha-7
(Rattus norvegicus (Rat)) | BDBM50190695
((R)-3'-(quinolin-6-yl)spiro[1-azabicyclo[2.2.2]oct...)Show SMILES O=C1O[C@]2(CN1c1ccc3ncccc3c1)CN1CCC2CC1 |wU:3.2,TLB:4:3:19.18:21.22,THB:2:3:19.18:21.22,(23.22,.49,;21.73,.89,;21.19,2.32,;19.65,2.25,;19.24,.76,;20.53,-.08,;20.6,-1.62,;19.42,-2.61,;19.69,-4.13,;21.14,-4.66,;21.41,-6.18,;22.86,-6.69,;24.04,-5.68,;23.75,-4.17,;22.31,-3.66,;22.04,-2.16,;19.36,3.65,;18.02,4.25,;16.55,3.61,;16.74,2.23,;18.28,2.89,;18.54,4.78,;18.09,5.89,)| Show InChI InChI=1S/C18H19N3O2/c22-17-21(15-3-4-16-13(10-15)2-1-7-19-16)12-18(23-17)11-20-8-5-14(18)6-9-20/h1-4,7,10,14H,5-6,8-9,11-12H2/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 | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50164618
((2R)-3'-(5-chlorothien-2-yl)-2'H-spiro[4-azabicycl...)Show SMILES Clc1ccc(s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wU:8.18,(9.64,1.56,;8.17,1.11,;7.65,-.34,;6.1,-.29,;5.67,1.18,;6.94,2.06,;4.22,1.7,;2.95,.82,;1.71,1.77,;1.71,.23,;.38,-.55,;-.94,.23,;-.94,1.77,;.38,2.54,;-.23,1.35,;.87,.72,;2.25,3.22,;3.79,3.17,;4.73,4.39,)| Show InChI InChI=1S/C13H15ClN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50190696
((2S)-3'-(5-bromothien-2-yl)-2'H-spiro[4-azabicyclo...)Show SMILES Brc1ccc(s1)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:8.18,TLB:7:8:12.11:14.15,THB:16:8:12.11:14.15,(5.67,-5.62,;4.7,-4.42,;3.16,-4.5,;2.61,-3.06,;3.81,-2.09,;5.1,-2.93,;3.74,-.55,;2.45,.29,;2.85,1.77,;2.57,3.17,;1.22,3.79,;-.25,3.14,;-.05,1.76,;1.49,2.42,;1.74,4.32,;1.29,5.43,;4.39,1.85,;4.93,.41,;6.42,.01,)| Show InChI InChI=1S/C13H15BrN2O2S/c14-10-1-2-11(19-10)16-8-13(18-12(16)17)7-15-5-3-9(13)4-6-15/h1-2,9H,3-8H2/t13-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM50410988
(CHEMBL2113241)Show SMILES Cc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(.43,-18.09,;-1,-18.66,;-1.37,-20.16,;-2.9,-20.26,;-3.47,-18.83,;-4.92,-18.31,;-5.19,-16.79,;-4.01,-15.79,;-2.56,-16.32,;-2.3,-17.84,;-4.08,-14.25,;-5.37,-13.4,;-4.96,-11.92,;-5.24,-10.52,;-6.59,-9.91,;-8.06,-10.56,;-7.87,-11.94,;-6.33,-11.28,;-6.07,-9.38,;-6.52,-8.27,;-3.42,-11.84,;-2.88,-13.28,;-1.39,-13.69,)| Show InChI InChI=1S/C18H20N2O3/c1-12-9-22-16-3-2-14(8-15(12)16)20-11-18(23-17(20)21)10-19-6-4-13(18)5-7-19/h2-3,8-9,13H,4-7,10-11H2,1H3/t18-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Binding affinity to histamine H1 receptor |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410986
(CHEMBL2113242)Show SMILES CCc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(10.66,-18.73,;9.45,-17.78,;8.03,-18.36,;7.65,-19.86,;6.12,-19.96,;5.55,-18.53,;4.1,-18.01,;3.83,-16.49,;5.02,-15.49,;6.46,-16.02,;6.72,-17.54,;4.95,-13.94,;3.65,-13.1,;4.06,-11.61,;3.78,-10.21,;2.43,-9.6,;.96,-10.25,;1.15,-11.63,;2.69,-10.97,;2.95,-9.07,;2.5,-7.96,;5.6,-11.53,;6.15,-12.97,;7.64,-13.38,)| Show InChI InChI=1S/C19H22N2O3/c1-2-13-10-23-17-4-3-15(9-16(13)17)21-12-19(24-18(21)22)11-20-7-5-14(19)6-8-20/h3-4,9-10,14H,2,5-8,11-12H2,1H3/t19-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410988
(CHEMBL2113241)Show SMILES Cc1coc2ccc(cc12)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(.43,-18.09,;-1,-18.66,;-1.37,-20.16,;-2.9,-20.26,;-3.47,-18.83,;-4.92,-18.31,;-5.19,-16.79,;-4.01,-15.79,;-2.56,-16.32,;-2.3,-17.84,;-4.08,-14.25,;-5.37,-13.4,;-4.96,-11.92,;-5.24,-10.52,;-6.59,-9.91,;-8.06,-10.56,;-7.87,-11.94,;-6.33,-11.28,;-6.07,-9.38,;-6.52,-8.27,;-3.42,-11.84,;-2.88,-13.28,;-1.39,-13.69,)| Show InChI InChI=1S/C18H20N2O3/c1-12-9-22-16-3-2-14(8-15(12)16)20-11-18(23-17(20)21)10-19-6-4-13(18)5-7-19/h2-3,8-9,13H,4-7,10-11H2,1H3/t18-/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50190677
((R)-3'-(3-bromobenzo[b]thiophen-5-yl)spiro[1-azabi...)Show SMILES Brc1coc2ccc(cc12)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(18.37,-17.66,;16.95,-18.23,;16.58,-19.73,;15.04,-19.83,;14.48,-18.4,;13.03,-17.88,;12.76,-16.36,;13.94,-15.36,;15.38,-15.89,;15.65,-17.41,;13.87,-13.82,;12.58,-12.98,;12.99,-11.49,;12.71,-10.09,;11.36,-9.48,;9.89,-10.13,;10.08,-11.51,;11.62,-10.85,;11.87,-8.95,;11.43,-7.84,;14.52,-11.41,;15.07,-12.85,;16.56,-13.26,)| Show InChI InChI=1S/C17H17BrN2O3/c18-14-8-22-15-2-1-12(7-13(14)15)20-10-17(23-16(20)21)9-19-5-3-11(17)4-6-19/h1-2,7-8,11H,3-6,9-10H2/t17-/m0/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410989
(CHEMBL2113233)Show SMILES Cc1cc2cc(ccc2o1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(.16,-7.7,;-.83,-6.52,;-.46,-5.02,;-1.76,-4.2,;-2.02,-2.69,;-3.46,-2.15,;-4.64,-3.15,;-4.38,-4.67,;-2.93,-5.19,;-2.36,-6.62,;-3.53,-.61,;-4.82,.23,;-4.42,1.72,;-4.69,3.12,;-6.05,3.73,;-7.52,3.08,;-7.32,1.7,;-5.78,2.36,;-5.53,4.26,;-5.98,5.37,;-2.88,1.79,;-2.33,.36,;-.84,-.05,)| Show InChI InChI=1S/C18H20N2O3/c1-12-8-13-9-15(2-3-16(13)22-12)20-11-18(23-17(20)21)10-19-6-4-14(18)5-7-19/h2-3,8-9,14H,4-7,10-11H2,1H3/t18-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50393256
(CHEMBL2113232)Show SMILES O=C1O[C@@]2(CN1c1ccc3sccc3c1)CN1CCC2CC1 |wD:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(3.94,-45.51,;2.1,-45.02,;1.41,-43.23,;-.5,-43.33,;-.99,-45.17,;.61,-46.21,;.7,-48.13,;-.38,-49.21,;0,-50.69,;1.48,-51.1,;2.16,-52.47,;3.68,-52.25,;3.93,-50.73,;2.57,-50.02,;2.19,-48.54,;-.83,-41.59,;-2.52,-40.84,;-4.34,-41.64,;-4.09,-43.36,;-2.18,-42.54,;-1.87,-40.18,;-2.43,-38.81,)| Show InChI InChI=1S/C17H18N2O2S/c20-16-19(14-1-2-15-12(9-14)5-8-22-15)11-17(21-16)10-18-6-3-13(17)4-7-18/h1-2,5,8-9,13H,3-4,6-7,10-11H2/t17-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50190686
((R)-3'-(2,3-dimethylbenzo[b]thiophen-5-yl)spiro[1-...)Show SMILES Cc1oc2ccc(cc2c1C)N1C[C@]2(CN3CCC2CC3)OC1=O |wU:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(27.52,-20.9,;26.53,-19.72,;25,-19.82,;24.43,-18.39,;22.98,-17.87,;22.71,-16.35,;23.89,-15.35,;25.34,-15.88,;25.6,-17.4,;26.9,-18.22,;28.33,-17.65,;23.82,-13.81,;22.53,-12.96,;22.94,-11.47,;22.66,-10.07,;21.3,-9.46,;19.83,-10.11,;20.03,-11.49,;21.57,-10.83,;21.82,-8.93,;21.38,-7.82,;24.48,-11.4,;25.02,-12.84,;26.52,-13.24,)| Show InChI InChI=1S/C19H22N2O3/c1-12-13(2)23-17-4-3-15(9-16(12)17)21-11-19(24-18(21)22)10-20-7-5-14(19)6-8-20/h3-4,9,14H,5-8,10-11H2,1-2H3/t19-/m0/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410987
(CHEMBL2113238)Show SMILES Cc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(10.06,-7.73,;9.07,-6.55,;9.45,-5.05,;8.14,-4.23,;7.88,-2.71,;6.44,-2.18,;5.26,-3.18,;5.52,-4.7,;6.97,-5.22,;7.54,-6.65,;6.37,-.64,;5.08,.2,;5.49,1.69,;5.21,3.09,;3.85,3.7,;2.38,3.05,;2.58,1.67,;4.12,2.33,;4.37,4.23,;3.93,5.34,;7.02,1.77,;7.57,.33,;9.06,-.08,)| Show InChI InChI=1S/C18H20N2O2S/c1-12-8-13-9-15(2-3-16(13)23-12)20-11-18(22-17(20)21)10-19-6-4-14(18)5-7-19/h2-3,8-9,14H,4-7,10-11H2,1H3/t18-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410993
(CHEMBL2113240)Show SMILES Clc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:12.23,TLB:11:12:16.15:18.19,THB:20:12:16.15:18.19,(29.93,-7.71,;28.94,-6.53,;29.32,-5.03,;28.02,-4.21,;27.75,-2.69,;26.31,-2.16,;25.13,-3.16,;25.39,-4.68,;26.84,-5.2,;27.41,-6.63,;26.24,-.62,;24.95,.22,;25.36,1.71,;25.08,3.11,;23.72,3.72,;22.26,3.07,;22.45,1.69,;23.99,2.35,;24.24,4.25,;23.8,5.36,;26.89,1.79,;27.44,.35,;28.93,-.06,)| Show InChI InChI=1S/C17H17ClN2O2S/c18-15-8-11-7-13(1-2-14(11)23-15)20-10-17(22-16(20)21)9-19-5-3-12(17)4-6-19/h1-2,7-8,12H,3-6,9-10H2/t17-/m1/s1 | PDB
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| CHEMBL
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410991
(CHEMBL2113236)Show SMILES O=C1O[C@@]2(CN1c1ccc3OCOc3c1)CN1CCC2CC1 |wD:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(-2.59,-11.98,;-4.08,-11.58,;-4.63,-10.14,;-6.16,-10.21,;-6.57,-11.7,;-5.28,-12.54,;-5.21,-14.09,;-6.39,-15.08,;-6.13,-16.61,;-4.68,-17.13,;-4.11,-18.56,;-2.58,-18.45,;-2.2,-16.96,;-3.5,-16.14,;-3.77,-14.62,;-6.44,-8.81,;-7.8,-8.21,;-9.26,-8.85,;-9.07,-10.23,;-7.53,-9.58,;-7.28,-7.68,;-7.72,-6.57,)| Show InChI InChI=1S/C16H18N2O4/c19-15-18(12-1-2-13-14(7-12)21-10-20-13)9-16(22-15)8-17-5-3-11(16)4-6-17/h1-2,7,11H,3-6,8-10H2/t16-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410990
(CHEMBL2113228)Show SMILES O=C1O[C@@]2(CN1c1ccc3occc3c1)CN1CCC2CC1 |wD:3.2,TLB:4:3:18.17:20.21,THB:2:3:18.17:20.21,(-.73,-30.98,;-2.58,-30.49,;-3.26,-28.7,;-5.17,-28.8,;-5.66,-30.64,;-4.07,-31.68,;-3.97,-33.6,;-5.06,-34.68,;-4.67,-36.16,;-3.2,-36.57,;-2.51,-37.94,;-.99,-37.71,;-.74,-36.2,;-2.1,-35.49,;-2.49,-34,;-5.51,-27.06,;-7.19,-26.31,;-9.01,-27.1,;-8.77,-28.82,;-6.86,-28.01,;-6.55,-25.65,;-7.1,-24.27,)| Show InChI InChI=1S/C17H18N2O3/c20-16-19(14-1-2-15-12(9-14)5-8-21-15)11-17(22-16)10-18-6-3-13(17)4-7-18/h1-2,5,8-9,13H,3-4,6-7,10-11H2/t17-/m1/s1 | PDB
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PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410992
(CHEMBL2113239)Show SMILES CCc1cc2cc(ccc2s1)N1C[C@@]2(CN3CCC2CC3)OC1=O |wD:13.24,TLB:12:13:17.16:19.20,THB:21:13:17.16:19.20,(18.71,-8.85,;19.24,-7.41,;18.25,-6.23,;18.63,-4.73,;17.32,-3.91,;17.06,-2.39,;15.62,-1.86,;14.44,-2.86,;14.7,-4.38,;16.15,-4.9,;16.72,-6.33,;15.55,-.32,;14.26,.53,;14.66,2.02,;14.38,3.42,;13.03,4.03,;11.56,3.38,;11.75,2,;13.29,2.66,;13.55,4.56,;13.1,5.67,;16.2,2.09,;16.75,.65,;18.24,.25,)| Show InChI InChI=1S/C19H22N2O2S/c1-2-16-10-13-9-15(3-4-17(13)24-16)21-12-19(23-18(21)22)11-20-7-5-14(19)6-8-20/h3-4,9-10,14H,2,5-8,11-12H2,1H3/t19-/m1/s1 | PDB
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Mitsubishi Pharma Corporation
Curated by ChEMBL
| Assay Description
Inhibition of CYP2D6 |
J Med Chem 49: 4374-83 (2006)
Article DOI: 10.1021/jm060249c
BindingDB Entry DOI: 10.7270/Q2BR8T08 |
More data for this
Ligand-Target Pair | |
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