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Compile Data Set for Download or QSAR

Found 9022 hits with Last Name = 'chen' and Initial = 'w'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207116
PNG
(CHEMBL3905247 | US9550741, I-4)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cc2ccccc2[nH]1
Show InChI InChI=1/C28H33N5OS/c34-28(25-19-21-5-1-3-7-24(21)30-25)29-22-11-9-20(10-12-22)13-14-32-15-17-33(18-16-32)27-23-6-2-4-8-26(23)35-31-27/h1-8,19-20,22,30H,9-18H2,(H,29,34)/t20-,22-
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0.0290n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207143
PNG
(CHEMBL3966842 | US9550741, II-1)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1/C23H30N4O2S3/c28-32(29,22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-26-13-15-27(16-14-26)23-20-4-1-2-5-21(20)31-24-23/h1-6,17-19,25H,7-16H2/t18-,19-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207162
PNG
(CHEMBL3918755 | US9550741, IV-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1
Show InChI InChI=1/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)/t20-,22-
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0.0430n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207155
PNG
(CHEMBL3895540)
Show SMILES CN([C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)S(=O)(=O)c1cccs1
Show InChI InChI=1/C24H32N4O2S3/c1-26(33(29,30)23-7-4-18-31-23)20-10-8-19(9-11-20)12-13-27-14-16-28(17-15-27)24-21-5-2-3-6-22(21)32-25-24/h2-7,18-20H,8-17H2,1H3/t19-,20-
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0.0460n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207141
PNG
(CHEMBL3920252)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1
Show InChI InChI=1/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)/t20-,22-
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0.0470n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207148
PNG
(CHEMBL3932186)
Show SMILES Clc1ccc2c(nsc2c1)N1CCN(C[C@H]2CC[C@H](CNC(=O)c3ccco3)CC2)CC1
Show InChI InChI=1/C24H29ClN4O2S/c25-19-7-8-20-22(14-19)32-27-23(20)29-11-9-28(10-12-29)16-18-5-3-17(4-6-18)15-26-24(30)21-2-1-13-31-21/h1-2,7-8,13-14,17-18H,3-6,9-12,15-16H2,(H,26,30)/t17-,18-
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0.0510n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207154
PNG
(CHEMBL3902496)
Show SMILES CCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H32N4OS/c1-2-21(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)22-19-5-3-4-6-20(19)28-24-22/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18-
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0.0520n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1
Show InChI InChI=1/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20-
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0.0550n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.0560n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057826
PNG
((S)-1-((R)-2-Amino-3,3-dicyclohexyl-propionyl)-pyr...)
Show SMILES N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Show InChI InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.0560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18-
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207150
PNG
(CHEMBL3933256)
Show SMILES O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1/C24H31N5O2S2/c30-33(31,21-4-3-12-25-18-21)27-20-9-7-19(8-10-20)11-13-28-14-16-29(17-15-28)24-22-5-1-2-6-23(22)32-26-24/h1-6,12,18-20,27H,7-11,13-17H2/t19-,20-
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0.0580n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/s2
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


Article DOI: 10.1021/jm9903848
BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/s2
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


Article DOI: 10.1021/jm9903848
BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207115
PNG
(CHEMBL3948056)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3/t21-,22-
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0.0620n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50088653
PNG
(CHEMBL274152 | N-(6-Amino-2-methyl-pyridin-3-ylmet...)
Show SMILES Cc1cc2C[C@@H](CC3CCC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C23H29N5O3/c1-13-8-17-10-18(9-15-4-3-5-15)22(30)27-21(17)23(31)28(13)12-20(29)25-11-16-6-7-19(24)26-14(16)2/h6-8,15,18H,3-5,9-12H2,1-2H3,(H2,24,26)(H,25,29)(H,27,30)/t18-/m1/s1
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0.0840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.


Bioorg Med Chem Lett 10: 1069-72 (2000)


Article DOI: 10.1016/s0960-894x(00)00170-0
BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H]1CC[C@H](N)CC1)C(=O)C(=O)NC
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207112
PNG
(CHEMBL3967779)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccnc1
Show InChI InChI=1/C25H31N5OS/c31-25(20-4-3-12-26-18-20)27-21-9-7-19(8-10-21)11-13-29-14-16-30(17-15-29)24-22-5-1-2-6-23(22)32-28-24/h1-6,12,18-19,21H,7-11,13-17H2,(H,27,31)/t19-,21-
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0.0900n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207114
PNG
(CHEMBL3892440)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C20H30N4O2S2/c1-28(25,26)22-17-8-6-16(7-9-17)10-11-23-12-14-24(15-13-23)20-18-4-2-3-5-19(18)27-21-20/h2-5,16-17,22H,6-15H2,1H3/t16-,17-
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0.0950n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50443101
PNG
(CARIPRAZINE | Cariprazine | RGH-188)
Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2cccc(Cl)c2Cl)CC1
Show InChI InChI=1/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
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0.0960n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057827
PNG
(((R)-2-{(S)-2-[(4-Amino-cyclohexylmethyl)-carbamoy...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C(C1CCCCC1)C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
Show InChI InChI=1S/C32H56N4O4/c1-32(2,3)40-31(39)35-28(27(23-11-6-4-7-12-23)24-13-8-5-9-14-24)30(38)36-20-10-15-26(36)29(37)34-21-22-16-18-25(33)19-17-22/h22-28H,4-21,33H2,1-3H3,(H,34,37)(H,35,39)/t22?,25?,26-,28+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human thrombin


J Med Chem 40: 1565-9 (1997)


Article DOI: 10.1021/jm970140s
BindingDB Entry DOI: 10.7270/Q2PR7V29
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50070824
PNG
(CHEMBL47920 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H24ClN5O4S/c1-14-3-9-19(27-33(31,32)13-16-4-7-18(23)8-5-16)22(30)28(14)12-21(29)25-11-17-6-10-20(24)26-15(17)2/h3-10,27H,11-13H2,1-2H3,(H2,24,26)(H,25,29)
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0.120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated to inhibit the thrombin enzyme


Bioorg Med Chem Lett 8: 1719-24 (1999)


Article DOI: 10.1016/s0960-894x(98)00297-2
BindingDB Entry DOI: 10.7270/Q2319V13
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207145
PNG
(CHEMBL3946995 | US9550741, I-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.130n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207113
PNG
(CHEMBL3896937 | US9550741, IV-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1cccnc1
Show InChI InChI=1/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)/t19-,20-
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0.140n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207160
PNG
(CHEMBL3962525)
Show SMILES CCCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C23H34N4OS/c1-2-5-22(28)24-19-10-8-18(9-11-19)12-13-26-14-16-27(17-15-26)23-20-6-3-4-7-21(20)29-25-23/h3-4,6-7,18-19H,2,5,8-17H2,1H3,(H,24,28)/t18-,19-
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0.140n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/s2
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


Article DOI: 10.1021/jm9903848
BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.150n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207142
PNG
(CHEMBL3973487)
Show SMILES CC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C21H30N4OS/c1-16(26)22-18-8-6-17(7-9-18)10-11-24-12-14-25(15-13-24)21-19-4-2-3-5-20(19)27-23-21/h2-5,17-18H,6-15H2,1H3,(H,22,26)/t17-,18-
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0.160n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
C-C chemokine receptor type 8


(Homo sapiens (Human))
BDBM50203905
PNG
(4-(4-benzoylamino-naphthalene-1-sulfonylamino)-pip...)
Show SMILES CCOC(=O)N1CCC(CC1)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H27N3O5S/c1-2-33-25(30)28-16-14-19(15-17-28)27-34(31,32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h3-13,19,27H,2,14-17H2,1H3,(H,26,29)
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0.170n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human CCR8 expressed in L1.2 cells by FMAT assay


J Med Chem 50: 566-84 (2007)


Article DOI: 10.1021/jm061118e
BindingDB Entry DOI: 10.7270/Q24J0DSN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207144
PNG
(CHEMBL3940712 | US9550741, IV-11)
Show SMILES O=C(NCc1ccccc1)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C27H35N5OS/c33-27(28-20-22-6-2-1-3-7-22)29-23-12-10-21(11-13-23)14-15-31-16-18-32(19-17-31)26-24-8-4-5-9-25(24)34-30-26/h1-9,21,23H,10-20H2,(H2,28,29,33)/t21-,23-
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0.180n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207110
PNG
(CHEMBL3923240 | US9550741, III-15)
Show SMILES CCOC(=O)N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18+
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0.180n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207146
PNG
(CHEMBL3929168)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1/C26H38N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h4-5,8-9,20-22H,1-3,6-7,10-19H2,(H,27,31)/t20-,22-
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0.190n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207161
PNG
(CHEMBL3950977 | US9550741, I-19)
Show SMILES O=C(N[C@@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19+
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0.190n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207094
PNG
(CHEMBL3976282 | US9550741, I-2)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1cccs1
Show InChI InChI=1/C24H30N4OS2/c29-24(22-6-3-17-30-22)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-5-21(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.190n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50207158
PNG
(CHEMBL3982486 | US9550741, III-2)
Show SMILES CCOC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H32N4O2S/c1-2-28-22(27)23-18-9-7-17(8-10-18)11-12-25-13-15-26(16-14-25)21-19-5-3-4-6-20(19)29-24-21/h3-6,17-18H,2,7-16H2,1H3,(H,23,27)/t17-,18-
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0.200n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50088660
PNG
(CHEMBL10785 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES Cc1cc2C[C@@H](CC3CC3)C(=O)Nc2c(=O)n1CC(=O)NCc1ccc(N)nc1C
Show InChI InChI=1S/C22H27N5O3/c1-12-7-16-9-17(8-14-3-4-14)21(29)26-20(16)22(30)27(12)11-19(28)24-10-15-5-6-18(23)25-13(15)2/h5-7,14,17H,3-4,8-11H2,1-2H3,(H2,23,25)(H,24,28)(H,26,29)/t17-/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.


Bioorg Med Chem Lett 10: 1069-72 (2000)


Article DOI: 10.1016/s0960-894x(00)00170-0
BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207147
PNG
(CHEMBL3956720)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)C1CC1
Show InChI InChI=1/C23H32N4OS/c28-23(18-7-8-18)24-19-9-5-17(6-10-19)11-12-26-13-15-27(16-14-26)22-20-3-1-2-4-21(20)29-25-22/h1-4,17-19H,5-16H2,(H,24,28)/t17-,19-
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0.210n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207092
PNG
(CHEMBL3891773)
Show SMILES N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C19H28N4S/c20-16-7-5-15(6-8-16)9-10-22-11-13-23(14-12-22)19-17-3-1-2-4-18(17)24-21-19/h1-4,15-16H,5-14,20H2/t15-,16-
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0.210n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50207156
PNG
(CHEMBL3938210 | US9550741, I-3)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccc[nH]1
Show InChI InChI=1/C24H31N5OS/c30-24(21-5-3-12-25-21)26-19-9-7-18(8-10-19)11-13-28-14-16-29(17-15-28)23-20-4-1-2-6-22(20)31-27-23/h1-6,12,18-19,25H,7-11,13-17H2,(H,26,30)/t18-,19-
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0.210n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from recombinant human D2L receptor expressed in CHO cell membranes after 60 mins by scintillation counting method


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207162
PNG
(CHEMBL3918755 | US9550741, IV-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1
Show InChI InChI=1/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)/t20-,22-
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0.210n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207108
PNG
(CHEMBL3920432)
Show SMILES CCCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H34N4O2S2/c1-2-17-30(27,28)24-19-9-7-18(8-10-19)11-12-25-13-15-26(16-14-25)22-20-5-3-4-6-21(20)29-23-22/h3-6,18-19,24H,2,7-17H2,1H3/t18-,19-
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0.220n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207145
PNG
(CHEMBL3946995 | US9550741, I-1)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1
Show InChI InChI=1/C24H30N4O2S/c29-24(21-5-3-17-30-21)25-19-9-7-18(8-10-19)11-12-27-13-15-28(16-14-27)23-20-4-1-2-6-22(20)31-26-23/h1-6,17-19H,7-16H2,(H,25,29)/t18-,19-
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0.230n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50207117
PNG
(CHEMBL3970746)
Show SMILES [O-][N+](=O)c1ccc2c(nsc2c1)N1CCN(CC[C@H]2CC[C@@H](CC2)NC(=O)c2ccco2)CC1
Show InChI InChI=1/C24H29N5O4S/c30-24(21-2-1-15-33-21)25-18-5-3-17(4-6-18)9-10-27-11-13-28(14-12-27)23-20-8-7-19(29(31)32)16-22(20)34-26-23/h1-2,7-8,15-18H,3-6,9-14H2,(H,25,30)/t17-,18-
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0.240n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cell membranes after 60 mins by scintillation counting metho...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207141
PNG
(CHEMBL3920252)
Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccccc1
Show InChI InChI=1/C26H32N4OS/c31-26(21-6-2-1-3-7-21)27-22-12-10-20(11-13-22)14-15-29-16-18-30(19-17-29)25-23-8-4-5-9-24(23)32-28-25/h1-9,20,22H,10-19H2,(H,27,31)/t20-,22-
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0.240n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


Article DOI: 10.1021/jm9903848
BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207157
PNG
(CHEMBL3903560)
Show SMILES COCC(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C22H32N4O2S/c1-28-16-21(27)23-18-8-6-17(7-9-18)10-11-25-12-14-26(15-13-25)22-19-4-2-3-5-20(19)29-24-22/h2-5,17-18H,6-16H2,1H3,(H,23,27)/t17-,18-
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0.240n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50088657
PNG
(CHEMBL11181 | N-(6-Amino-2-methyl-pyridin-3-ylmeth...)
Show SMILES CC(C)C[C@]1(C)Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O
Show InChI InChI=1S/C23H31N5O3/c1-13(2)9-23(5)10-17-8-14(3)28(21(30)20(17)27-22(23)31)12-19(29)25-11-16-6-7-18(24)26-15(16)4/h6-8,13H,9-12H2,1-5H3,(H2,24,26)(H,25,29)(H,27,31)/t23-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for its ability to inhibit thrombin.


Bioorg Med Chem Lett 10: 1069-72 (2000)


Article DOI: 10.1016/s0960-894x(00)00170-0
BindingDB Entry DOI: 10.7270/Q2DZ07J2
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50207115
PNG
(CHEMBL3948056)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1
Show InChI InChI=1/C26H34N4O2S2/c1-20-6-12-23(13-7-20)34(31,32)28-22-10-8-21(9-11-22)14-15-29-16-18-30(19-17-29)26-24-4-2-3-5-25(24)33-27-26/h2-7,12-13,21-22,28H,8-11,14-19H2,1H3/t21-,22-
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0.260n/an/an/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting meth...


Eur J Med Chem 123: 332-353 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.038
BindingDB Entry DOI: 10.7270/Q2GH9KXP
More data for this
Ligand-Target Pair
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