Found 301 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 |
|---|
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2B adrenergic receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2B adrenergic receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM86052
(CAS_54746 | Cabergoline | NSC_54746)Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1 Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM86052
(CAS_54746 | Cabergoline | NSC_54746)Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1 Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor [16-465]
(Rattus norvegicus (rat)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM86052
(CAS_54746 | Cabergoline | NSC_54746)Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1 Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1D
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM81993
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C |r,c:28| Show InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | Reactome pathway
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| 1.12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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| 1.15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM86052
(CAS_54746 | Cabergoline | NSC_54746)Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1 Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2B
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | Reactome pathway
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1B adrenergic receptor
(Homo sapiens (Human)) | BDBM81993
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C |r,c:28| Show InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | UniProtKB/SwissProt
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor [16-465]
(Rattus norvegicus (rat)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50028421
(9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10...)Show SMILES CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 Show InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50025206
((6,7-Dihydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)...)Show InChI InChI=1S/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3/p+1 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
MMDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1B adrenergic receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | UniProtKB/SwissProt
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | Reactome pathway
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 1A
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(1B) dopamine receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2A adrenergic receptor [16-465]
(Rattus norvegicus (rat)) | BDBM86052
(CAS_54746 | Cabergoline | NSC_54746)Show SMILES CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(Cc3c[nH]c4cccc2c34)N(CC=C)C1 Show InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1D adrenergic receptor
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | Reactome pathway
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM81993
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C |r,c:28| Show InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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| 4.37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50001955
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1 | PDB
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| 4.37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2B adrenergic receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50017519
(1,1-Diethyl-3-(7-methyl-4,6,6a,7,8,9,10,10a-octahy...)Show SMILES CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 Show InChI InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1 | PDB
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| 4.79 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM81993
(BROMOCRIPTINE | Bromocriptine+ (GTP+) | Bromocript...)Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C |r,c:28| Show InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | PDB
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| 5.01 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50016017
((5aR,9aR)-6-Propyl-5,5a,6,7,8,9,9a,10-octahydro-py...)Show InChI InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1 | PDB
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| 5.37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50028421
(9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10...)Show SMILES CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 Show InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 | PDB
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-1A adrenergic receptor
(Homo sapiens (Human)) | BDBM22867
(1,1-diethyl-3-[(8beta)-6-methyl-9,10-didehydroergo...)Show SMILES [H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)NC(=O)N(CC)CC)c34 |r,c:12| Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1 | PDB
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institut de Recherches Servier
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50002173
(3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-...)Show SMILES Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 |c:15| Show InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2 | PDB
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Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
Alpha-2C adrenergic receptor
(Homo sapiens (Human)) | BDBM50025206
((6,7-Dihydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)...)Show InChI InChI=1S/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3/p+1 | PDB
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| 6.03 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
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Curated by PDSP Ki Database
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J Pharmacol Exp Ther 303: 791-804 (2002)
Article DOI: 10.1124/jpet.102.039867
BindingDB Entry DOI: 10.7270/Q2MG7N2F |
More data for this
Ligand-Target Pair | |
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