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Compile Data Set for Download or QSAR

Found 7343 hits with Last Name = 'park' and Initial = 'k'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50111101
PNG
((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...)
Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26+/m0/s1
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 0.00300n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111110
PNG
(2N-(4-Benzamidinemethyl)-1-[2-aminosulfonamido-3,3...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H32N6O4S/c29-26(30)22-15-13-19(14-16-22)18-32-27(35)23-12-7-17-34(23)28(36)25(33-39(31,37)38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-25,33H,7,12,17-18H2,(H3,29,30)(H,32,35)(H2,31,37,38)/t23-,25+/m0/s1
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LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131789
PNG
(1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)s1
Show InChI InChI=1S/C26H30N6O4S2/c27-24(28)21-14-13-19(37-21)16-30-25(33)20-12-7-15-32(20)26(34)23(31-38(29,35)36)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,13-14,20,22-23,31H,7,12,15-16H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t20-,23+/m0/s1
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 0.00400n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111105
PNG
((S)-1-((R)-2-Methanesulfonylamino-3,3-diphenyl-pro...)
Show SMILES CS(=O)(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(s1)C(N)=N
Show InChI InChI=1S/C27H31N5O4S2/c1-38(35,36)31-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(34)32-16-8-13-21(32)26(33)30-17-20-14-15-22(37-20)25(28)29/h2-7,9-12,14-15,21,23-24,31H,8,13,16-17H2,1H3,(H3,28,29)(H,30,33)/t21-,24+/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131790
PNG
(1-(2-sulfonamideamino-3,3-diphenyl-propionyl)-pyrr...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1F
Show InChI InChI=1S/C28H31FN6O4S/c29-22-16-18(13-14-21(22)26(30)31)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39)/t23-,25+/m0/s1
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 0.00800n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131778
PNG
(3-(1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCCC(O)=O)C(c2ccccc2)c2ccccc2)s1
Show InChI InChI=1S/C29H33N5O4S/c30-27(31)23-14-13-21(39-23)18-33-28(37)22-12-7-17-34(22)29(38)26(32-16-15-24(35)36)25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,22,25-26,32H,7,12,15-18H2,(H3,30,31)(H,33,37)(H,35,36)/t22-,26+/m0/s1
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LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131795
PNG
(1-(2-sulfonamideamino-3,3-diphenyl-propionyl)-pyrr...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)c(F)c1
Show InChI InChI=1S/C28H31FN6O4S/c29-22-16-20(26(30)31)13-14-21(22)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39)/t23-,25+/m0/s1
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 0.0100n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111120
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Aminoaceticacid-3,3-...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C30H33N5O4/c31-28(32)23-15-13-20(14-16-23)18-34-29(38)24-12-7-17-35(24)30(39)27(33-19-25(36)37)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-16,24,26-27,33H,7,12,17-19H2,(H3,31,32)(H,34,38)(H,36,37)/t24-,27+/m0/s1
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 0.0130n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131796
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-yl...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(s1)C(N)=N
Show InChI InChI=1S/C28H31N5O4S/c1-37-28(36)32-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(35)33-16-8-13-21(33)26(34)31-17-20-14-15-22(38-20)25(29)30/h2-7,9-12,14-15,21,23-24H,8,13,16-17H2,1H3,(H3,29,30)(H,31,34)(H,32,36)/t21-,24+/m0/s1
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LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131791
PNG
(1-(2-sulfonamideamino-3,3-diphenyl-propionyl)-pyrr...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cn1
Show InChI InChI=1S/C27H31N7O4S/c28-25(29)21-14-13-18(16-31-21)17-32-26(35)22-12-7-15-34(22)27(36)24(33-39(30,37)38)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,22-24,33H,7,12,15,17H2,(H3,28,29)(H,32,35)(H2,30,37,38)/t22-,24+/m0/s1
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 0.0150n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131780
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-yl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)s1
Show InChI InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
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LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131792
PNG
((1-Benzhydryl-2-{2-[(6-carbamimidoyl-pyridin-3-ylm...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(nc1)C(N)=N
Show InChI InChI=1S/C29H32N6O4/c1-39-29(38)34-25(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)28(37)35-16-8-13-23(35)27(36)33-18-19-14-15-22(26(30)31)32-17-19/h2-7,9-12,14-15,17,23-25H,8,13,16,18H2,1H3,(H3,30,31)(H,33,36)(H,34,38)/t23-,25+/m0/s1
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 0.0170n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131798
PNG
(1-(2-Methylamino-3,3-diphenyl-propionyl)-pyrrolidi...)
Show SMILES NC(=N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)co1
Show InChI InChI=1S/C26H30N6O5S/c27-24(28)21-14-17(16-37-21)15-30-25(33)20-12-7-13-32(20)26(34)23(31-38(29,35)36)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,16,20,22-23,31H,7,12-13,15H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t20-,23+/m0/s1
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LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131782
PNG
(1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...)
Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C26H30N6O4S2/c27-24(28)19-14-20(37-16-19)15-30-25(33)21-12-7-13-32(21)26(34)23(31-38(29,35)36)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,16,21-23,31H,7,12-13,15H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t21-,23+/m0/s1
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 0.0200n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111122
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Carbamicacidmethyles...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C30H33N5O4/c1-39-30(38)34-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(37)35-18-8-13-24(35)28(36)33-19-20-14-16-23(17-15-20)27(31)32/h2-7,9-12,14-17,24-26H,8,13,18-19H2,1H3,(H3,31,32)(H,33,36)(H,34,38)/t24-,26+/m0/s1
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 0.0300n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131787
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-3-yl...)
Show SMILES NC(=N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)cs1
Show InChI InChI=1S/C28H31N5O4S/c29-26(30)22-14-18(17-38-22)15-32-27(36)21-12-7-13-33(21)28(37)25(31-16-23(34)35)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,14,17,21,24-25,31H,7,12-13,15-16H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131781
PNG
(1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...)
Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C25H29N7O4S2/c26-23(27)18-15-37-20(30-18)14-29-24(33)19-12-7-13-32(19)25(34)22(31-38(28,35)36)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,19,21-22,31H,7,12-14H2,(H3,26,27)(H,29,33)(H2,28,35,36)/t19-,22+/m0/s1
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 0.120n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131797
PNG
(1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...)
Show SMILES NC(=N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cs1
Show InChI InChI=1S/C26H30N6O4S2/c27-24(28)21-14-17(16-37-21)15-30-25(33)20-12-7-13-32(20)26(34)23(31-38(29,35)36)22(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,16,20,22-23,31H,7,12-13,15H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t20-,23+/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131779
PNG
((1-Benzhydryl-2-{2-[(4-carbamimidoyl-thiophen-2-yl...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(cs1)C(N)=N
Show InChI InChI=1S/C28H31N5O4S/c1-37-28(36)32-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(35)33-14-8-13-22(33)26(34)31-16-21-15-20(17-38-21)25(29)30/h2-7,9-12,15,17,22-24H,8,13-14,16H2,1H3,(H3,29,30)(H,31,34)(H,32,36)/t22-,24+/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)C |r|
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
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 0.200n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 recombinant protease by fluorometric assay

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine protease 1/Trypsin-2


(Homo sapiens (Human))		BDBM50131780
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-2-yl...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)s1
Show InChI InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,25+/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human human trypsin was determined

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50369386
PNG
(CHEMBL608327)
Show SMILES CNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3Cl)ncnc12 |r|
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-3-2-4-9(20)10(8)19/h2-4,6-7,12-14,18,27-28H,5H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18?/m0/s1
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 0.330n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.

J Med Chem 41: 3174-85 (1998)


Article DOI: 10.1021/jm980147p
BindingDB Entry DOI: 10.7270/Q2765G10
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 7


(Homo sapiens (Human))		BDBM50098551
PNG
((R)-3-(2-(2-(4-methylpiperidin-1-yl)ethyl)pyrrolid...)
Show SMILES CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1 |r|
Show InChI InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
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 0.340n/an/an/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from 5-HT7R (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method

Bioorg Med Chem 22: 4587-96 (2014)


Article DOI: 10.1016/j.bmc.2014.07.026
BindingDB Entry DOI: 10.7270/Q22N53ZG
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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 0.360 -53.9n/an/a 0.770n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...

J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM21121
PNG
((2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
Show InChI InChI=1S/C39H50N6O6/c1-5-36(48)45(29-14-10-7-11-15-29)30-16-18-44(19-17-30)39(51)34(22-28-12-8-6-9-13-28)43-35(47)24-41-37(49)27(4)42-38(50)33(40)23-32-25(2)20-31(46)21-26(32)3/h6-15,20-21,27,30,33-34,46H,5,16-19,22-24,40H2,1-4H3,(H,41,49)(H,42,50)(H,43,47)/t27-,33+,34+/m1/s1
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 0.380 -53.8n/an/a 0.880n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...

J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131784
PNG
(2-{4-[(Z)-amino(hydrazono)methyl]phenyl}-N-cyclope...)
Show SMILES CN(C1CCCC1)C(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(cc1)C(N)=NN |w:32.36|
Show InChI InChI=1S/C25H29N5O3S/c1-30(21-8-4-5-9-21)25(31)23(18-10-12-19(13-11-18)24(26)28-27)29-34(32,33)22-15-14-17-6-2-3-7-20(17)16-22/h2-3,6-7,10-16,21,23,29H,4-5,8-9,27H2,1H3,(H2,26,28)
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 0.400n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131783
PNG
(1-(2-sulfonamide-amino-3,3-diphenyl-propionyl)-pyr...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)o1
Show InChI InChI=1S/C26H30N6O5S/c27-24(28)21-14-13-19(37-21)16-30-25(33)20-12-7-15-32(20)26(34)23(31-38(29,35)36)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,13-14,20,22-23,31H,7,12,15-16H2,(H3,27,28)(H,30,33)(H2,29,35,36)/t20-,23+/m0/s1
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 0.430n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131788
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-thiophen-3-yl...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1csc(c1)C(N)=N
Show InChI InChI=1S/C28H31N5O4S/c1-37-28(36)32-24(23(19-9-4-2-5-10-19)20-11-6-3-7-12-20)27(35)33-14-8-13-21(33)26(34)31-16-18-15-22(25(29)30)38-17-18/h2-7,9-12,15,17,21,23-24H,8,13-14,16H2,1H3,(H3,29,30)(H,31,34)(H,32,36)/t21-,24+/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50480920
PNG
(CHEMBL367384)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

Eur J Med Chem 45: 160-70 (2010)


Article DOI: 10.1016/j.ejmech.2009.09.038
BindingDB Entry DOI: 10.7270/Q2KD21QM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50269559
PNG
(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc(c(O)c1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H
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 0.610 -53.5n/an/an/an/an/an/a30



Gyeongsang National University



Assay Description
Mushroom tyrosinase using either L-DOPA or L-tyrosine as substrate. In spectrophotometric experiments, enzyme activity was monitored by dopachrome f...

J Enzyme Inhib Med Chem 23: 922-30 (2008)


Article DOI: 10.1080/14756360701810207
BindingDB Entry DOI: 10.7270/Q2P849G3
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131793
PNG
((1-Benzhydryl-2-{2-[(4-carbamimidoyl-thiazol-2-ylm...)
Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(O)=O)C(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C27H30N6O4S/c28-25(29)19-16-38-21(32-19)14-31-26(36)20-12-7-13-33(20)27(37)24(30-15-22(34)35)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,20,23-24,30H,7,12-15H2,(H3,28,29)(H,31,36)(H,34,35)/t20-,24+/m0/s1
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 0.640n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM21119
PNG
((2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S...)
Show SMILES CCC(=O)N(C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C37H46N6O6/c1-3-34(46)43(28-12-8-5-9-13-28)29-18-20-42(21-19-29)37(49)32(23-26-10-6-4-7-11-26)41-33(45)24-39-35(47)25(2)40-36(48)31(38)22-27-14-16-30(44)17-15-27/h4-17,25,29,31-32,44H,3,18-24,38H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)/t25-,31+,32+/m1/s1
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 0.690 -52.3n/an/a 37n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...

J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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 0.800n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2A

J Med Chem 54: 6305-18 (2011)


Article DOI: 10.1021/jm200682b
BindingDB Entry DOI: 10.7270/Q2SX6DMC
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135269
PNG
(CHEMBL3745775)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1
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 0.830n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50298360
PNG
((R)-1-(7-ethyl-1H-furo[2,3-g]indazol-1-yl)propan-2...)
Show SMILES CCc1cc2c(ccc3cnn(C[C@@H](C)N)c23)o1 |r|
Show InChI InChI=1S/C14H17N3O/c1-3-11-6-12-13(18-11)5-4-10-7-16-17(14(10)12)8-9(2)15/h4-7,9H,3,8,15H2,1-2H3/t9-/m1/s1
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 0.890n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor

Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50298361
PNG
((R)-1-(6-chloro-5-fluoro-1H-indol-1-yl)propan-2-am...)
Show SMILES C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc12 |r|
Show InChI InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m1/s1
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 1n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor

Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50228649
PNG
(4-(2-Bromo-6-pyrrolidin-1-yl-pyridine-4-sulfonyl)-...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)c1cc(Br)nc(c1)N1CCCC1
Show InChI InChI=1S/C15H16BrN3O2S/c16-14-9-13(10-15(18-14)19-7-1-2-8-19)22(20,21)12-5-3-11(17)4-6-12/h3-6,9-10H,1-2,7-8,17H2
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 1n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human cloned 5HT6 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 738-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.045
BindingDB Entry DOI: 10.7270/Q2XK8F99
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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 1n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human cloned 5HT6 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 738-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.045
BindingDB Entry DOI: 10.7270/Q2XK8F99
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50257963
PNG
(2-(3-chlorobenzyloxy)-6-(piperazin-1-yl)pyrazine |...)
Show SMILES Clc1cccc(COc2cncc(n2)N2CCNCC2)c1
Show InChI InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
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 1n/an/an/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT2C receptor

Bioorg Med Chem 17: 4559-68 (2009)


Article DOI: 10.1016/j.bmc.2009.05.003
BindingDB Entry DOI: 10.7270/Q20V8CV1
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50135268
PNG
(CHEMBL3747482)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15-,16-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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 1n/an/an/an/an/an/an/an/a



University of Montana

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from rat 5HT2A receptor expressed in mouse NIH3T3 cells

J Nat Prod 60: 651-3 (1997)


Article DOI: 10.1021/np960644d
BindingDB Entry DOI: 10.7270/Q2ZC83R7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM21117
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C46H56N8O7/c1-32(49-45(60)39(47)29-35-17-19-38(55)20-18-35)44(59)48-31-42(57)50-40(30-34-13-7-3-8-14-34)46(61)52-51-41(56)21-22-43(58)54(36-15-9-4-10-16-36)37-24-27-53(28-25-37)26-23-33-11-5-2-6-12-33/h2-20,32,37,39-40,55H,21-31,47H2,1H3,(H,48,59)(H,49,60)(H,50,57)(H,51,56)(H,52,61)/t32-,39+,40+/m1/s1
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 1.10 -51.1n/an/a 11n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...

J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Rattus norvegicus)		BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.

J Med Chem 41: 3174-85 (1998)


Article DOI: 10.1021/jm980147p
BindingDB Entry DOI: 10.7270/Q2765G10
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM21116
PNG
(3-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydrox...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C40H52N8O7/c1-27(43-39(54)33(41)24-30-12-14-32(49)15-13-30)38(53)42-26-37(52)45-34(25-29-10-6-3-7-11-29)40(55)47-46-36(51)17-16-35(50)44-31-19-22-48(23-20-31)21-18-28-8-4-2-5-9-28/h2-15,27,31,33-34,49H,16-26,41H2,1H3,(H,42,53)(H,43,54)(H,44,50)(H,45,52)(H,46,51)(H,47,55)/t27-,33+,34+/m1/s1
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 1.20 -50.9n/an/a 16n/an/a7.425



University of Arizona at Tucson



Assay Description
Log IC50 values for each test compound were determined from nonlinear regression analysis of data collected from two independent experiments performe...

J Med Chem 50: 5528-32 (2007)


Article DOI: 10.1021/jm061465o
BindingDB Entry DOI: 10.7270/Q2D50K8P
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 6


(Homo sapiens (Human))		BDBM50130264
PNG
(5-(1,4-diazepan-1-yl)-2-(4-fluorophenylsulfonyl)-N...)
Show SMILES CNc1cc(ccc1S(=O)(=O)c1ccc(F)cc1)N1CCCNCC1
Show InChI InChI=1S/C18H22FN3O2S/c1-20-17-13-15(22-11-2-9-21-10-12-22)5-8-18(17)25(23,24)16-6-3-14(19)4-7-16/h3-8,13,20-21H,2,9-12H2,1H3
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 1.40n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human cloned 5HT6 receptor expressed in HEK293 cells

Bioorg Med Chem Lett 18: 738-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.045
BindingDB Entry DOI: 10.7270/Q2XK8F99
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131777
PNG
((1-Benzhydryl-2-{2-[(5-carbamimidoyl-furan-3-ylmet...)
Show SMILES COC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1coc(c1)C(N)=N
Show InChI InChI=1S/C28H31N5O5/c1-37-28(36)32-24(23(19-9-4-2-5-10-19)20-11-6-3-7-12-20)27(35)33-14-8-13-21(33)26(34)31-16-18-15-22(25(29)30)38-17-18/h2-7,9-12,15,17,21,23-24H,8,13-14,16H2,1H3,(H3,29,30)(H,31,34)(H,32,36)/t21-,24+/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



LG Life Sciences Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition constant (Ki) against human thrombin

J Med Chem 46: 3612-22 (2003)


Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3
More data for this
Ligand-Target Pair
Serine protease hepsin


(Homo sapiens (Human))		BDBM50032936
PNG
(CHEMBL3356589)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nccs1 |r|
Show InChI InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19-,20-,21-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 ...

Bioorg Med Chem Lett 26: 310-4 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.023
BindingDB Entry DOI: 10.7270/Q2NP267S
More data for this
Ligand-Target Pair
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