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Compile Data Set for Download or QSAR

Found 15699 hits with Last Name = 'lee' and Initial = 's'   
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
Adenosine A2 receptor


(Rattus norvegicus-Rattus norvegicus (rat))
BDBM50368449
PNG
(CHEMBL610435)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCCS([O-])(=O)=O)ncnc12 |r|
Show InChI InChI=1S/C12H17N5O7S/c18-3-6-8(19)9(20)12(24-6)17-5-16-7-10(14-4-15-11(7)17)13-1-2-25(21,22)23/h4-6,8-9,12,18-20H,1-3H2,(H,13,14,15)(H,21,22,23)/p-1/t6-,8-,9-,12?/m1/s1
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0n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL




J Med Chem 35: 4143-9 (1992)


BindingDB Entry DOI: 10.7270/Q2XG9RSN
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
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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0.0130n/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))
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))
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))
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))
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))
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))
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))
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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50061298
PNG
(CHEMBL3393837)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Nc1cccc2cnccc12)C(F)(F)F
Show InChI InChI=1S/C23H24F3N5O/c1-15-8-11-31(12-9-15)21-17(5-6-20(30-21)23(24,25)26)14-28-22(32)29-19-4-2-3-16-13-27-10-7-18(16)19/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H2,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 assessed as inhibition of NADA-induced effect at 1 uM by FLIPR assay


Bioorg Med Chem Lett 25: 803-6 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.086
BindingDB Entry DOI: 10.7270/Q2JD4ZG3
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100528
PNG
(CHEMBL3327081)
Show SMILES FC(F)(F)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33)
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<0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50100535
PNG
(CHEMBL3327073)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C20H24F7N3O2/c1-3-12(2)16(31)30-10-8-15(9-11-30)29-17(32)28-14-6-4-13(5-7-14)18(21,19(22,23)24)20(25,26)27/h4-7,12,15H,3,8-11H2,1-2H3,(H2,28,29,32)
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0.0200n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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0.0200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activity by FLIPR assay


Eur J Med Chem 93: 101-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.001
BindingDB Entry DOI: 10.7270/Q2N0188S
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))
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))
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))
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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50073160
PNG
(CHEMBL3407762)
Show SMILES CCCCOc1nc(ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)Cl
Show InChI InChI=1/C21H25ClF3N3O4S/c1-4-5-10-32-20-15(7-9-18(27-20)21(22,24)25)12-26-19(29)13(2)14-6-8-17(16(23)11-14)28-33(3,30)31/h6-9,11,13,28H,4-5,10,12H2,1-3H3,(H,26,29)
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0.0200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activity by FLIPR assay


Eur J Med Chem 93: 101-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.001
BindingDB Entry DOI: 10.7270/Q2N0188S
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50110578
PNG
(4-Chloro-6-nitro-2-piperazin-1-yl-quinoline | CHEM...)
Show SMILES [O-][N+](=O)c1ccc2nc(cc(Cl)c2c1)N1CCNCC1
Show InChI InChI=1S/C13H13ClN4O2/c14-11-8-13(17-5-3-15-4-6-17)16-12-2-1-9(18(19)20)7-10(11)12/h1-2,7-8,15H,3-6H2
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0.0300n/an/an/an/an/an/an/an/a



Inha University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)


Bioorg Med Chem Lett 12: 811-5 (2002)


BindingDB Entry DOI: 10.7270/Q2S46SHN
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))
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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50073159
PNG
(CHEMBL3407765)
Show SMILES CC(C(=O)NCc1ccc(nc1OC1CCCC1)C(F)(F)Cl)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1/C22H25ClF3N3O4S/c1-13(14-7-9-18(17(24)11-14)29-34(2,31)32)20(30)27-12-15-8-10-19(22(23,25)26)28-21(15)33-16-5-3-4-6-16/h7-11,13,16,29H,3-6,12H2,1-2H3,(H,27,30)
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0.0400n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activity by FLIPR assay


Eur J Med Chem 93: 101-8 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.001
BindingDB Entry DOI: 10.7270/Q2N0188S
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro for inhibition of thrombin.


Bioorg Med Chem Lett 6: 2913-2918 (1996)


Article DOI: 10.1016/S0960-894X(96)00525-2
BindingDB Entry DOI: 10.7270/Q2V40V6S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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