Found 7623 hits with Last Name = 'chu' and Initial = 'h' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423789
(4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...)Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14) | PDB
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PubMed
| 0.000800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423789
(4-Pentyl-Benzenesulfonamide | 4-Pentylbenzenesulfo...)Show InChI InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14) | PDB
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| 0.000800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM14361
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)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) | PDB
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| 0.00230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50111101
((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 | PDB
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| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.00300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50131789
(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 | PDB
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| 0.00400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition constant (Ki) against human thrombin |
J Med Chem 46: 3612-22 (2003)
Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50111105
((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 | PDB
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| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423788
(4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...)Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13) | PDB
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| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423788
(4-Butyl-Benzenesulfonamide | 4-Butylbenzenesulfona...)Show InChI InChI=1S/C10H15NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H2,11,12,13) | PDB
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| 0.00500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131790
(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 | PDB
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| 0.00800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Glutamate carboxypeptidase 2
(Homo sapiens (Human)) | BDBM50246899
((S)-2-(3-((S)-1-carboxy-5-(4-iodobenzamido)pentyl)...)Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1 | PDB
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| MMDB
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Article
PubMed
| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yonsei University College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of PSMA (unknown origin) |
Bioorg Med Chem Lett 28: 572-576 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.047
BindingDB Entry DOI: 10.7270/Q2RN3BGJ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50131778
(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 | PDB
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| Article
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LG Life Sciences Ltd.
Curated by ChEMBL
| Assay Description
In vitro inhibition constant (Ki) against human thrombin |
J Med Chem 46: 3612-22 (2003)
Article DOI: 10.1021/jm030025j
BindingDB Entry DOI: 10.7270/Q28K79T3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131780
((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 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50131791
(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 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.0150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
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| 0.0170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(CHEMBL77788)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+ | PDB
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| 0.0190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50131798
(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 | PDB
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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 | PDB
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| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423787
(4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...)Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12) | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50423787
(4-Propyl-Benzenesulfonamide | 4-Propylbenzenesulfo...)Show InChI InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12) | PDB
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| 0.0300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50111122
(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 | PDB
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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 | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM50221005
(CHEMBL75684)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+ | PDB
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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 | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM50220998
(CHEMBL76382)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+ | PDB
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| 0.0460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50415863
(CHEMBL358263)Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) | PDB
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| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
Carbonic anhydrase 2
(Homo sapiens (Human)) | BDBM50415863
(CHEMBL358263)Show InChI InChI=1S/C8H11NO2S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11) | PDB
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| 0.0500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokushima Graduate School
Curated by ChEMBL
| Assay Description
Binding affinity to human carbonic anhydrase 2 |
Bioorg Med Chem Lett 21: 141-4 (2010)
Article DOI: 10.1016/j.bmcl.2010.11.050
BindingDB Entry DOI: 10.7270/Q2K938T6 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM50221003
(CHEMBL432348)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+ | PDB
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| 0.0690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM29611
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) | PDB
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| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of 2-[125I]-Iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells |
Bioorg Med Chem Lett 7: 2409-2414 (1997)
Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM9019
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | PDB
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Article
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| 0.0800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells |
J Med Chem 40: 4195-8 (1998)
Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90 |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM50220997
(CHEMBL78237)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+ | PDB
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| 0.0920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM50035202
(CHEMBL291857 | N-[2-(2,7-Dimethoxy-naphthalen-1-yl...)Show InChI InChI=1S/C17H21NO3/c1-4-17(19)18-10-9-14-15-11-13(20-2)7-5-12(15)6-8-16(14)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19) | PDB
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| 0.0990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of 2-[125I]-Iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells |
Bioorg Med Chem Lett 7: 2409-2414 (1997)
Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF |
More data for this
Ligand-Target Pair | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM50035202
(CHEMBL291857 | N-[2-(2,7-Dimethoxy-naphthalen-1-yl...)Show InChI InChI=1S/C17H21NO3/c1-4-17(19)18-10-9-14-15-11-13(20-2)7-5-12(15)6-8-16(14)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19) | PDB
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| 0.0990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells |
J Med Chem 40: 4195-8 (1998)
Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131787
((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 | PDB
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50176375
(2-(3,4-dichlorophenylamino)-N-((S)-2-((S)-3-hydrox...)Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C21H25Cl2N3O2/c1-25(21(28)12-24-16-7-8-18(22)19(23)11-16)20(15-5-3-2-4-6-15)14-26-10-9-17(27)13-26/h2-8,11,17,20,24,27H,9-10,12-14H2,1H3/t17-,20+/m0/s1 | PDB
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| 0.110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity to kappa opioid receptor |
Bioorg Med Chem Lett 16: 645-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131781
(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 | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Melatonin receptor type 1B
(Homo sapiens (Human)) | BDBM9019
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | PDB
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| 0.120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Duquesne University
Curated by ChEMBL
| Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells |
J Med Chem 40: 4195-8 (1998)
Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90 |
More data for this
Ligand-Target Pair | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM9019
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | PDB
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| DrugBank
Article
| 0.130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Binding affinity of the compound against human Melatonin receptor type 1A by displacement of [125I]-iodomelatonin stably expressed in CHO cells |
Bioorg Med Chem Lett 7: 2177-2180 (1997)
Article DOI: 10.1016/S0960-894X(97)00392-2
BindingDB Entry DOI: 10.7270/Q208659R |
More data for this
Ligand-Target Pair | |
Glutamate carboxypeptidase 2
(Homo sapiens (Human)) | BDBM50454862
(CHEMBL4211875)Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c3ccc4c(cc(cc4c3C2(C)C)S(O)(=O)=O)S([O-])(=O)=O)C(C)(C)c2c1ccc1c(cc(cc21)S(O)(=O)=O)S(O)(=O)=O |r,c:9| Show InChI InChI=1S/C74H96N10O30S4/c1-6-83-53-29-24-44-46(38-42(115(103,104)105)40-55(44)117(109,110)111)64(53)73(2,3)57(83)20-9-7-10-21-58-74(4,5)65-47-39-43(116(106,107)108)41-56(118(112,113)114)45(47)25-30-54(65)84(58)37-16-8-11-22-59(85)76-36-17-23-61(87)78-48(66(92)77-35-15-13-19-50(68(95)96)80-72(102)82-52(70(99)100)28-33-63(90)91)26-31-60(86)75-34-14-12-18-49(67(93)94)79-71(101)81-51(69(97)98)27-32-62(88)89/h7,9-10,20-21,24-25,29-30,38-41,48-52H,6,8,11-19,22-23,26-28,31-37H2,1-5H3,(H17-,75,76,77,78,79,80,81,82,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114)/t48-,49-,50-,51-,52-/m0/s1 | PDB
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| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Yonsei University College of Medicine
Curated by ChEMBL
| Assay Description
Inhibition of PSMA in human LNCaP cell lysates incubated for 2 hrs in presence of N-acetylaspartylglutamate by Amplex red glutamic acid/glutamate oxi... |
Bioorg Med Chem Lett 28: 572-576 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.047
BindingDB Entry DOI: 10.7270/Q2RN3BGJ |
More data for this
Ligand-Target Pair | |
cAMP-specific 3',5'-cyclic phosphodiesterase 4C
(Rattus norvegicus) | BDBM50221006
(CHEMBL77358)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+ | PDB
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| 0.146 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Melatonin receptor type 1B
(Homo sapiens (Human)) | BDBM29611
(2-Iodomelatonin | CHEMBL289233 | Melatonin,2-Iodo)Show InChI InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) | PDB
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| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Compound was tested for binding affinity against human Melatonin receptor type 1B in CHO cells |
Bioorg Med Chem Lett 7: 2409-2414 (1997)
Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131797
(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 | PDB
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| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50176369
(CHEMBL201884 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccccc1 Show InChI InChI=1S/C21H27N3O2/c1-23(21(26)14-22-18-10-6-3-7-11-18)20(17-8-4-2-5-9-17)16-24-13-12-19(25)15-24/h2-11,19-20,22,25H,12-16H2,1H3/t19-,20+/m0/s1 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity to kappa opioid receptor |
Bioorg Med Chem Lett 16: 645-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50131779
((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 | PDB
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| 0.170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50483252
(CHEMBL1643369)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
UDP-3-O-acyl-N-acetylglucosamine deacetylase
(Escherichia coli) | BDBM50483252
(CHEMBL1643369)Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccc(N)cc1)C(=O)NO |r| Show InChI InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli LpxC |
Bioorg Med Chem 19: 852-60 (2011)
Article DOI: 10.1016/j.bmc.2010.12.017
BindingDB Entry DOI: 10.7270/Q2DV1NQM |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM81767
(15-28-Somatostatin-28 | CAS_38916-34-6 | CB6417646...)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O |r| Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharma Research
Curated by PDSP Ki Database
| |
Transplant Proc 29: 2599-600 (1997)
Article DOI: 10.1016/s0041-1345(97)00523-x
BindingDB Entry DOI: 10.7270/Q2057DG7 |
More data for this
Ligand-Target Pair | |
Melatonin receptor type 1A
(Homo sapiens (Human)) | BDBM9019
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | PDB
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Displacement of 2-[125I]-Iodomelatonin from human Melatonin receptor type 1A expressed in CHO cells |
Bioorg Med Chem Lett 7: 2409-2414 (1997)
Article DOI: 10.1016/S0960-894X(97)00444-7
BindingDB Entry DOI: 10.7270/Q25T3KFF |
More data for this
Ligand-Target Pair | |
Kappa-type opioid receptor
(Homo sapiens (Human)) | BDBM50176370
(CHEMBL201572 | N-((S)-2-((S)-3-hydroxypyrrolidin-1...)Show SMILES CN([C@H](CN1CC[C@H](O)C1)c1ccccc1)C(=O)CNc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C21H26N4O4/c1-23(21(27)13-22-17-7-9-18(10-8-17)25(28)29)20(16-5-3-2-4-6-16)15-24-12-11-19(26)14-24/h2-10,19-20,22,26H,11-15H2,1H3/t19-,20+/m0/s1 | PDB
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| 0.210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Adolor Corporation
Curated by ChEMBL
| Assay Description
Binding affinity to kappa opioid receptor |
Bioorg Med Chem Lett 16: 645-8 (2005)
Article DOI: 10.1016/j.bmcl.2005.10.034
BindingDB Entry DOI: 10.7270/Q26W99N3 |
More data for this
Ligand-Target Pair | |
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