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Compile Data Set for Download or QSAR

Found 7201 hits with Last Name = 'ju' and Initial = 'h'   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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 0.00230n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
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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 0.00300n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
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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 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))		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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Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111121
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Cyclohexylaminosulfo...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)NC2CCCCC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C34H42N6O4S/c35-32(36)27-20-18-24(19-21-27)23-37-33(41)29-17-10-22-40(29)34(42)31(39-45(43,44)38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-2,4-7,11-14,18-21,28-31,38-39H,3,8-10,15-17,22-23H2,(H3,35,36)(H,37,41)/t29-,31+/m0/s1
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Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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))		BDBM50111108
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Benzylsulfonamido-3,...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C35H37N5O4S/c36-33(37)29-20-18-25(19-21-29)23-38-34(41)30-17-10-22-40(30)35(42)32(39-45(43,44)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,18-21,30-32,39H,10,17,22-24H2,(H3,36,37)(H,38,41)/t30-,32+/m0/s1
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 0.00500n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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))		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))		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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 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))		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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 0.0150n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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))		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))		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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 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))		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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50220995
PNG
(CHEMBL77788)
Show SMILES COc1ccc(\C=N\NC(C)=O)cc1OC1CCCC1
Show InChI InChI=1S/C15H20N2O3/c1-11(18)17-16-10-12-7-8-14(19-2)15(9-12)20-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,17,18)/b16-10+
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 0.0190n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111102
PNG
((S)-1-((R)-3-Cyclohexyl-2-methanesulfonylamino-pro...)
Show SMILES CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H35N5O4S/c1-33(31,32)27-19(14-16-6-3-2-4-7-16)23(30)28-13-5-8-20(28)22(29)26-15-17-9-11-18(12-10-17)21(24)25/h9-12,16,19-20,27H,2-8,13-15H2,1H3,(H3,24,25)(H,26,29)/t19-,20+/m1/s1
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 0.0200n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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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 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))		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))		BDBM50111104
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Amino-3,3-diphenyl-(...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H31N5O2/c29-25(24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)28(35)33-17-7-12-23(33)27(34)32-18-19-13-15-22(16-14-19)26(30)31/h1-6,8-11,13-16,23-25H,7,12,17-18,29H2,(H3,30,31)(H,32,34)/t23-,25+/m0/s1
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 0.0360n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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 0.0360n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50221005
PNG
(CHEMBL75684)
Show SMILES CCC(=O)N\N=C(/C)c1ccc(OC)c(OC2CCCC2)c1
Show InChI InChI=1S/C17H24N2O3/c1-4-17(20)19-18-12(2)13-9-10-15(21-3)16(11-13)22-14-7-5-6-8-14/h9-11,14H,4-8H2,1-3H3,(H,19,20)/b18-12+
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 0.0420n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111109
PNG
({(R)-1-Benzhydryl-2-[(S)-2-(4-carbamimidoyl-benzyl...)
Show SMILES COP([O-])([O-])(N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N)OC
Show InChI InChI=1S/C30H36N5O6P/c1-40-42(38,39,41-2)34-27(26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)30(37)35-19-9-14-25(35)29(36)33-20-21-15-17-24(18-16-21)28(31)32/h3-8,10-13,15-18,25-27,34H,9,14,19-20H2,1-2H3,(H3,31,32)(H,33,36)/q-2/t25-,27+/m0/s1
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 0.0440n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111098
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Phenylamino-3,3-diph...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Nc2ccccc2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C34H35N5O2/c35-32(36)27-20-18-24(19-21-27)23-37-33(40)29-17-10-22-39(29)34(41)31(38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-9,11-16,18-21,29-31,38H,10,17,22-23H2,(H3,35,36)(H,37,40)/t29-,31+/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50220998
PNG
(CHEMBL76382)
Show SMILES COc1ccc(\C=N\N=C(\N)S)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O2S/c1-18-12-7-6-10(9-16-17-14(15)20)8-13(12)19-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,20)/b16-9+
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 0.0460n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111103
PNG
((S)-1-[(R)-3-(3,4-Dichloro-phenyl)-2-methanesulfon...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H27Cl2N5O4S/c1-35(33,34)29-19(12-15-6-9-17(24)18(25)11-15)23(32)30-10-2-3-20(30)22(31)28-13-14-4-7-16(8-5-14)21(26)27/h4-9,11,19-20,29H,2-3,10,12-13H2,1H3,(H3,26,27)(H,28,31)/t19-,20+/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080882
PNG
(Benzamidrazone analogue | CHEMBL312244)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1 |w:26.29|
Show InChI InChI=1S/C27H33N5O4S/c1-32(22-5-3-4-6-22)27(33)25(15-18-7-9-19(10-8-18)26(28)30-29)31-37(34,35)24-14-12-20-16-23(36-2)13-11-21(20)17-24/h7-14,16-17,22,25,31H,3-6,15,29H2,1-2H3,(H2,28,30)/t25-/m0/s1
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 0.0600n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.

Bioorg Med Chem Lett 9: 2483-6 (1999)


BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50221003
PNG
(CHEMBL432348)
Show SMILES COc1ccc(\C=N\NC(N)=O)cc1OC1CCCC1
Show InChI InChI=1S/C14H19N3O3/c1-19-12-7-6-10(9-16-17-14(15)18)8-13(12)20-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H3,15,17,18)/b16-9+
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 0.0690n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
More data for this
Ligand-Target Pair
P2Y purinoceptor 14


(Homo sapiens (Human))		BDBM50512416
PNG
(CHEMBL4447162)
Show SMILES Nc1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCCCCn3cc(CCCCN4CCC(CC4)c4ccc(cc4)-c4cc(cc5cc(ccc45)-c4ccc(cc4)C(F)(F)F)C(O)=O)nn3)c3ccc(=N)c(c3oc2c1S(O)(=O)=O)S(O)(=O)=O |(41.72,-13.14,;41.86,-14.67,;40.6,-15.57,;40.74,-17.1,;42.13,-17.74,;42.28,-19.27,;41.03,-20.17,;41.18,-21.7,;39.93,-22.59,;38.53,-21.95,;38.38,-20.42,;39.63,-19.53,;39.47,-17.99,;37.94,-17.87,;39.87,-16.5,;37.28,-22.84,;37.42,-24.37,;35.88,-22.2,;34.62,-23.09,;33.22,-22.45,;31.97,-23.35,;30.57,-22.71,;29.31,-23.6,;27.91,-22.96,;26.66,-23.85,;25.2,-23.36,;24.28,-24.6,;22.74,-24.59,;21.98,-23.25,;20.44,-23.23,;19.69,-21.89,;18.15,-21.87,;17.36,-23.2,;15.83,-23.18,;15.07,-21.84,;15.84,-20.51,;17.39,-20.53,;13.54,-21.84,;12.76,-23.17,;11.22,-23.15,;10.46,-21.81,;11.23,-20.49,;12.77,-20.49,;8.92,-21.8,;8.16,-20.45,;6.61,-20.45,;5.83,-21.78,;6.59,-23.12,;5.82,-24.44,;6.58,-25.78,;8.12,-25.8,;8.9,-24.47,;8.14,-23.13,;5.79,-27.1,;4.25,-27.09,;3.47,-28.41,;4.23,-29.76,;5.78,-29.76,;6.55,-28.44,;3.45,-31.08,;1.91,-31.07,;4.21,-32.42,;2.67,-32.41,;5.84,-19.11,;4.3,-19.1,;6.62,-17.78,;25.17,-25.85,;26.64,-25.39,;43.68,-19.91,;43.82,-21.43,;45.21,-22.07,;46.46,-21.19,;47.86,-21.84,;46.33,-19.66,;44.93,-19.02,;44.8,-17.49,;43.39,-16.85,;43.26,-15.32,;44.51,-14.44,;45.91,-15.09,;43.74,-13.1,;45.28,-13.09,;47.58,-18.77,;48.98,-19.41,;46.8,-17.43,;48.35,-17.43,)|
Show InChI InChI=1S/C62H58F3N7O12S2/c63-62(64,65)44-16-12-37(13-17-44)40-14-18-46-42(31-40)32-43(60(74)75)34-50(46)39-10-8-36(9-11-39)38-24-29-71(30-25-38)27-6-3-7-45-35-72(70-69-45)28-5-2-1-4-26-68-59(73)41-15-19-47(51(33-41)61(76)77)54-48-20-22-52(66)57(85(78,79)80)55(48)84-56-49(54)21-23-53(67)58(56)86(81,82)83/h8-23,31-35,38,66H,1-7,24-30,67H2,(H,68,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)
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 0.0800n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of human P2Y14R

J Med Chem 63: 9563-9589 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00745
BindingDB Entry DOI: 10.7270/Q20R9SZP
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50220997
PNG
(CHEMBL78237)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(C)=O
Show InChI InChI=1S/C16H22N2O3/c1-11(17-18-12(2)19)13-8-9-15(20-3)16(10-13)21-14-6-4-5-7-14/h8-10,14H,4-7H2,1-3H3,(H,18,19)/b17-11+
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 0.0920n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284986
PNG
(CHEMBL55197 | [(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Ben...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C37H46N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32+,33+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease

Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111118
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Hydroxysulfonamido-3...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(O)(=O)=O)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C28H31N5O5S/c29-26(30)22-15-13-19(14-16-22)18-31-27(34)23-12-7-17-33(23)28(35)25(32-39(36,37)38)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-25,32H,7,12,17-18H2,(H3,29,30)(H,31,34)(H,36,37,38)/t23-,25+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080879
PNG
(Benzamidrazone analogue | CHEMBL82057)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1 |w:19.21|
Show InChI InChI=1S/C26H35N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h10-15,17,22,24,30H,2-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.

Bioorg Med Chem Lett 9: 2483-6 (1999)


BindingDB Entry DOI: 10.7270/Q2CC0ZW2
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
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))		BDBM85177
PNG
(CAS_80558-61-8 | M&B-28767 | NSC_119139)
Show SMILES OC(COc1ccccc1)C=CC1CCC(=O)C1CCCCCCC(O)=O |w:11.12|
Show InChI InChI=1S/C22H30O5/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,12,14,17-18,20,23H,1-2,6-7,10-11,13,15-16H2,(H,25,26)
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 0.140n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




Biochim Biophys Acta 1483: 285-93 (2000)


Article DOI: 10.1016/s1388-1981(99)00164-x
BindingDB Entry DOI: 10.7270/Q2J964XQ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4C


(Rattus norvegicus)		BDBM50221006
PNG
(CHEMBL77358)
Show SMILES COc1ccc(cc1OC1CCCC1)C(\C)=N\NC(N)=O
Show InChI InChI=1S/C15H21N3O3/c1-10(17-18-15(16)19)11-7-8-13(20-2)14(9-11)21-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H3,16,18,19)/b17-10+
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 0.146n/an/an/an/an/an/an/an/a



LEAD GENE CO., LTD

Curated by ChEMBL


Assay Description
Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate

Bioorg Med Chem Lett 13: 2355-8 (2003)


BindingDB Entry DOI: 10.7270/Q2CZ39CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50111114
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Acetylamino-3,3-diph...)
Show SMILES CC(=O)N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C30H33N5O3/c1-20(36)34-27(26(22-9-4-2-5-10-22)23-11-6-3-7-12-23)30(38)35-18-8-13-25(35)29(37)33-19-21-14-16-24(17-15-21)28(31)32/h2-7,9-12,14-17,25-27H,8,13,18-19H2,1H3,(H3,31,32)(H,33,37)(H,34,36)/t25-,27+/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against human thrombin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
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
Amyloid-beta precursor protein


(Homo sapiens (Human))		BDBM50483880
PNG
(CHEMBL1774642)
Show SMILES CNc1ccc(cc1)-c1nc2ccc(F)cc2s1
Show InChI InChI=1S/C14H11FN2S/c1-16-11-5-2-9(3-6-11)14-17-12-7-4-10(15)8-13(12)18-14/h2-8,16H,1H3
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 0.200n/an/an/an/an/an/an/an/a



Seoul National University Bundang Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]PIB from amyloid beta (1 to 42) aggregates in Alzheimer's disease-human brain homogenate after 3 hrs by gamma counting

Bioorg Med Chem 19: 2980-90 (2011)


Article DOI: 10.1016/j.bmc.2011.03.029
BindingDB Entry DOI: 10.7270/Q21839CG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080885
PNG
(Benzamidrazone analogue | CHEMBL79304)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](Cc1ccc(cc1F)C(N)=NN)C(=O)N(C)C1CCCC1 |w:27.30|
Show InChI InChI=1S/C27H32FN5O4S/c1-33(21-5-3-4-6-21)27(34)25(16-19-7-8-20(15-24(19)28)26(29)31-30)32-38(35,36)23-12-10-17-13-22(37-2)11-9-18(17)14-23/h7-15,21,25,32H,3-6,16,30H2,1-2H3,(H2,29,31)/t25-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro.

Bioorg Med Chem Lett 9: 2483-6 (1999)


BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50080883
PNG
(Benzamidrazone analogue | CHEMBL310664)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccc(cc1)C(N)=NN)C(=O)N(C)C1CCCC1 |w:23.25|
Show InChI InChI=1S/C25H35N5O3S/c1-3-6-18-11-15-22(16-12-18)34(32,33)29-23(25(31)30(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)28-27/h9-16,21,23,29H,3-8,17,27H2,1-2H3,(H2,26,28)/t23-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Inhibitory constant of the compound against human thrombin was determined in vitro

Bioorg Med Chem Lett 9: 2483-6 (1999)


BindingDB Entry DOI: 10.7270/Q2CC0ZW2
More data for this
Ligand-Target Pair
Serine protease 1


(Bos taurus (bovine))		BDBM50111121
PNG
(2N-(4-Benzamidinemethyl)-1-[2-Cyclohexylaminosulfo...)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)NC2CCCCC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C34H42N6O4S/c35-32(36)27-20-18-24(19-21-27)23-37-33(41)29-17-10-22-40(29)34(42)31(39-45(43,44)38-28-15-8-3-9-16-28)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-2,4-7,11-14,18-21,28-31,38-39H,3,8-10,15-17,22-23H2,(H3,35,36)(H,37,41)/t29-,31+/m0/s1
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 0.25n/an/an/an/an/an/an/an/a



Life Science R&D, LGCI

Curated by ChEMBL


Assay Description
Binding affinity against bovine trypsin

Bioorg Med Chem Lett 12: 1017-22 (2002)


BindingDB Entry DOI: 10.7270/Q2CV4J9T
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50252829
PNG
((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C18H19IN6O3S/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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 0.25n/an/an/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells

Bioorg Med Chem 17: 8003-11 (2009)


Article DOI: 10.1016/j.bmc.2009.10.011
BindingDB Entry DOI: 10.7270/Q29K4B9Z
More data for this
Ligand-Target Pair
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