Found 199 hits with Last Name = 'mueller' and Initial = 'l' 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 |
|---|
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172757
(CHEMBL3808801)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m1/s1 | PDB
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| Article
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172786
(CHEMBL3809909)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m1/s1 | PDB
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| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50098595
(CHEMBL3594314)Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r| Show InChI InChI=1S/C31H33N5O4S/c1-3-41(39,40)27-12-10-24-17-23(27)18-34-31(38)29(36-25-9-11-26-21(16-25)13-14-33-30(26)32)22-8-7-20(19(2)15-22)5-4-6-28(37)35-24/h7-17,29,36H,3-6,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/m1/s1 | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of human Tissue factor/factor 7a |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50192462
((S)-2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-hydroxy...)Show SMILES O[C@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl Show InChI InChI=1S/C22H18Cl2O5/c23-17-9-3-1-6-14(17)12-28-19-11-5-8-16(20(25)22(26)27)21(19)29-13-15-7-2-4-10-18(15)24/h1-11,20,25H,12-13H2,(H,26,27)/t20-/m0/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to ap2 |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50192463
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid | ...)Show InChI InChI=1S/C22H18Cl2O4/c23-18-9-3-1-6-16(18)13-27-20-11-5-8-15(12-21(25)26)22(20)28-14-17-7-2-4-10-19(17)24/h1-11H,12-14H2,(H,25,26) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human kFABP |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172727
(CHEMBL3808853)Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35) | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50098599
(CHEMBL3594310)Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2 |r| Show InChI InChI=1S/C30H31N5O4S/c1-2-40(38,39)26-13-11-23-17-22(26)18-33-30(37)28(20-8-6-19(7-9-20)4-3-5-27(36)34-23)35-24-10-12-25-21(16-24)14-15-32-29(25)31/h6-17,28,35H,2-5,18H2,1H3,(H2,31,32)(H,33,37)(H,34,36)/t28-/m1/s1 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of human Tissue factor/factor 7a |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50192465
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-methoxyacet...)Show SMILES COC(C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl Show InChI InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27) | PDB
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human kFABP |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50192463
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid | ...)Show InChI InChI=1S/C22H18Cl2O4/c23-18-9-3-1-6-16(18)13-27-20-11-5-8-15(12-21(25)26)22(20)28-14-17-7-2-4-10-19(17)24/h1-11H,12-14H2,(H,25,26) | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to ap2 |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172786
(CHEMBL3809909)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m1/s1 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172789
(CHEMBL3809344)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m0/s1 | PDB
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50192462
((S)-2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-hydroxy...)Show SMILES O[C@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl Show InChI InChI=1S/C22H18Cl2O5/c23-17-9-3-1-6-14(17)12-28-19-11-5-8-16(20(25)22(26)27)21(19)29-13-15-7-2-4-10-18(15)24/h1-11,20,25H,12-13H2,(H,26,27)/t20-/m0/s1 | PDB
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| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human kFABP |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172728
(CHEMBL3809472)Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34) | PDB
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| 35 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172757
(CHEMBL3808801)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m1/s1 | PDB
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172727
(CHEMBL3808853)Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35) | PDB
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| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50192465
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-methoxyacet...)Show SMILES COC(C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl Show InChI InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27) | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to ap2 |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50498202
(CHEMBL3416136)Show SMILES COC(=O)Nc1ccc(c(c1)[C@H]1CCCN1C(=O)[C@H](Nc1ccc2CCNC(=O)c2c1)c1cc(OC)c(OC)cc1F)S(=O)(=O)C(C)C |r| Show InChI InChI=1S/C34H39FN4O8S/c1-19(2)48(43,44)30-11-10-22(38-34(42)47-5)16-25(30)27-7-6-14-39(27)33(41)31(24-17-28(45-3)29(46-4)18-26(24)35)37-21-9-8-20-12-13-36-32(40)23(20)15-21/h8-11,15-19,27,31,37H,6-7,12-14H2,1-5H3,(H,36,40)(H,38,42)/t27-,31-/m1/s1 | PDB
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| 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Co.
Curated by ChEMBL
| Assay Description
Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophoto... |
J Med Chem 58: 2799-808 (2015)
Article DOI: 10.1021/jm501982k
BindingDB Entry DOI: 10.7270/Q28D007C |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
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| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50172788
(CHEMBL3809993)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m0/s1 | PDB
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| 154 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as substrate |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50098591
(CHEMBL3594305)Show SMILES Nc1nccc2cc(N[C@@H]3c4ccc(CCCC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 |r| Show InChI InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1 | PDB
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| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of human Tissue factor/factor 7a |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172728
(CHEMBL3809472)Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34) | PDB
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| 510 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50172728
(CHEMBL3809472)Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34) | PDB
MMDB
Reactome pathway
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| 610 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172788
(CHEMBL3809993)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m0/s1 | PDB
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| 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
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| 1.45E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein, adipocyte
(Homo sapiens (Human)) | BDBM50192464
(1-(2,3-bis(2-chlorobenzyloxy)phenyl)ethane-1,2-dio...)Show InChI InChI=1S/C22H20Cl2O4/c23-18-9-3-1-6-15(18)13-27-21-11-5-8-17(20(26)12-25)22(21)28-14-16-7-2-4-10-19(16)24/h1-11,20,25-26H,12-14H2 | PDB
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| >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to ap2 |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Fatty acid-binding protein 5
(Homo sapiens (Human)) | BDBM50192464
(1-(2,3-bis(2-chlorobenzyloxy)phenyl)ethane-1,2-dio...)Show InChI InChI=1S/C22H20Cl2O4/c23-18-9-3-1-6-15(18)13-27-21-11-5-8-17(20(26)12-25)22(21)28-14-16-7-2-4-10-19(16)24/h1-11,20,25-26H,12-14H2 | PDB
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| >2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Binding affinity to human kFABP |
J Med Chem 49: 5013-7 (2006)
Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157 |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50172727
(CHEMBL3808853)Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35) | PDB
MMDB
Reactome pathway
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| 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172728
(CHEMBL3809472)Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34) | PDB
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| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172727
(CHEMBL3808853)Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35) | PDB
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| 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
MMDB
Reactome pathway
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| 4.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50172789
(CHEMBL3809344)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m0/s1 | PDB
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| 4.51E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
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| 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50172728
(CHEMBL3809472)Show SMILES Nc1nccc2cc(NC3c4ccc(CCOC(=O)Nc5cccc(CNC3=O)c5)cc4)ccc12 Show InChI InChI=1S/C27H25N5O3/c28-25-23-9-8-22(15-20(23)10-12-29-25)31-24-19-6-4-17(5-7-19)11-13-35-27(34)32-21-3-1-2-18(14-21)16-30-26(24)33/h1-10,12,14-15,24,31H,11,13,16H2,(H2,28,29)(H,30,33)(H,32,34) | PDB
MMDB
Reactome pathway
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| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 11a after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
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| >6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM189415
(US9174974, Comparator 4)Show SMILES C[C@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 11a after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172788
(CHEMBL3809993)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172786
(CHEMBL3809909)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172757
(CHEMBL3808801)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50172789
(CHEMBL3809344)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human trypsin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50172727
(CHEMBL3808853)Show SMILES CC1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.08E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 11a after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50172726
(CHEMBL3809352)Show SMILES C[C@@H]1COC(=O)Nc2cccc(CNC(=O)C(Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C28H27N5O3/c1-17-16-36-28(35)33-22-4-2-3-18(13-22)15-31-27(34)25(20-7-5-19(17)6-8-20)32-23-9-10-24-21(14-23)11-12-30-26(24)29/h2-14,17,25,32H,15-16H2,1H3,(H2,29,30)(H,31,34)(H,33,35)/t17-,25?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human factor 11a after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50172786
(CHEMBL3809909)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50172788
(CHEMBL3809993)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50172789
(CHEMBL3809344)Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2 |r| Show InChI InChI=1S/C29H29N5O3/c1-29(2)17-37-28(36)34-22-5-3-4-18(14-22)16-32-27(35)25(19-6-8-21(29)9-7-19)33-23-10-11-24-20(15-23)12-13-31-26(24)30/h3-15,25,33H,16-17H2,1-2H3,(H2,30,31)(H,32,35)(H,34,36)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50172757
(CHEMBL3808801)Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-30(2)18-38-29(37)34-23-6-4-5-19(15-23)17-35(3)28(36)26(20-7-9-22(30)10-8-20)33-24-11-12-25-21(16-24)13-14-32-27(25)31/h4-16,26,33H,17-18H2,1-3H3,(H2,31,32)(H,34,37)/t26-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of purified human thrombin after 30 to 60 mins |
J Med Chem 59: 4007-18 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00244
BindingDB Entry DOI: 10.7270/Q2B56MNP |
More data for this
Ligand-Target Pair | |
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