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Compile Data Set for Download or QSAR

Found 3650 hits with Last Name = 'lee' and Initial = 'sh'   
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
Thrombin and coagulation factor X


(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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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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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



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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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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0.0150n/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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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)
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(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
Trypsin


(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
Trypsin II


(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
Trypsin


(Bos taurus (bovine))
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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0.300n/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
Trypsin


(Bos taurus (bovine))
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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0.310n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/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/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/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/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin


Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/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/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against human thrombin


Bioorg Med Chem Lett 8: 631-4 (1999)


BindingDB Entry DOI: 10.7270/Q2CR5SHR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/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/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.400n/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
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/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/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



LG Chemical Ltd

Curated by ChEMBL


Assay Description
In vitro inhibition of human thrombin.


Bioorg Med Chem Lett 10: 2775-8 (2000)


BindingDB Entry DOI: 10.7270/Q2FT8K8K
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50111117
PNG
((S)-1-((R)-2-Cyclohexyl-2-methanesulfonylamino-ace...)
Show SMILES CS(=O)(=O)N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H33N5O4S/c1-32(30,31)26-19(16-6-3-2-4-7-16)22(29)27-13-5-8-18(27)21(28)25-14-15-9-11-17(12-10-15)20(23)24/h9-12,16,18-19,26H,2-8,13-14H2,1H3,(H3,23,24)(H,25,28)/t18-,19+/m0/s1
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0.5n/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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080888
PNG
(Benzamidrazone analogue | CHEMBL84454)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1F)C(N)=NN)NS(=O)(=O)c1ccc2CCCCc2c1 |w:20.22|
Show InChI InChI=1S/C26H34FN5O3S/c1-32(21-8-4-5-9-21)26(33)24(16-19-10-11-20(15-23(19)27)25(28)30-29)31-36(34,35)22-13-12-17-6-2-3-7-18(17)14-22/h10-15,21,24,31H,2-9,16,29H2,1H3,(H2,28,30)/t24-/m0/s1
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0.5n/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
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