Found 592 hits with Last Name = 'harper' and Initial = 'tm' 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)) | BDBM50192770
(CHEMBL3956096)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCCC1)C(O)=O |r| Show InChI InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1 | PDB
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PC sid
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| PDB
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| 0.0600 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192768
(CHEMBL3900166)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCC1)C(O)=O |r| Show InChI InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1 | PDB
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| PDB
Article
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| 0.140 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189445
(US9174974, Example 31)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/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 |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189445
(US9174974, Example 31)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H35N5O5S/c1-19-14-22-4-9-27(19)20(2)18-43-33(40)37-25-6-11-29(44(41,42)26-7-8-26)23(16-25)17-38(3)32(39)30(22)36-24-5-10-28-21(15-24)12-13-35-31(28)34/h4-6,9-16,20,26,30,36H,7-8,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/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 |
Bristol-Myers Squibb Research& Development
Curated by ChEMBL
| Assay Description
Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substrate after 60 mins |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192767
(CHEMBL3984725)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCCC1)C(O)=O |r| Show InChI InChI=1S/C36H38FN5O5/c1-20-14-22-6-9-26(20)21(2)19-47-35(46)41-24-8-11-29(36(34(44)45)12-4-5-13-36)23(15-24)18-42(3)33(43)31(22)40-25-7-10-27-28(16-25)30(37)17-39-32(27)38/h6-11,14-17,21,31,40H,4-5,12-13,18-19H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t21-,31+/m0/s1 | PDB
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| 0.220 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189441
(US9174974, Example 26)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3cc4ccnc(N)c4cc3F)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/m0/s1 | PDB
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| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205841
(CHEMBL3898956)Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1 | PDB
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| 0.240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191346
(CHEMBL3978562)Show SMILES CCOP(O)(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r| Show InChI InChI=1S/C32H36N5O6P/c1-5-43-44(40,41)28-11-8-25-16-23(28)17-37(4)31(38)29(35-24-7-10-27-21(15-24)12-13-34-30(27)33)22-6-9-26(19(2)14-22)20(3)18-42-32(39)36-25/h6-16,20,29,35H,5,17-18H2,1-4H3,(H2,33,34)(H,36,39)(H,40,41)/t20-,29+/m0/s1 | PDB
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| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189434
(US9174974, Example 19)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-20-4-9-25(18)19(2)17-44-33(41)38-22-6-11-29(45(42,43)24-7-8-24)21(13-22)16-39(3)32(40)30(20)37-23-5-10-26-27(14-23)28(34)15-36-31(26)35/h4-6,9-15,19,24,30,37H,7-8,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1 | PDB
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| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192771
(CHEMBL3898371)Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3ccc4c(c3)c(F)c[nH]c4=N)c3ccc1c(C)c3)c2)C1(CC1)C(O)=O |r| Show InChI InChI=1S/C34H34FN5O5/c1-18-12-20-4-7-24(18)19(2)17-45-33(44)39-22-6-9-27(34(10-11-34)32(42)43)21(13-22)16-40(3)31(41)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,29+/m0/s1 | PDB
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| 0.550 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189429
(US9174974, Example 14)Show SMILES CCN(CC)C(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r| Show InChI InChI=1S/C35H40N6O4/c1-6-41(7-2)33(42)30-13-10-27-18-25(30)19-40(5)34(43)31(38-26-9-12-29-23(17-26)14-15-37-32(29)36)24-8-11-28(21(3)16-24)22(4)20-45-35(44)39-27/h8-18,22,31,38H,6-7,19-20H2,1-5H3,(H2,36,37)(H,39,44)/t22-,31+/m0/s1 | PDB
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| PC cid
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| Article
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| 0.570 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189427
(US9174974, Example 12)Show SMILES CCOP(=O)(OCC)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r| Show InChI InChI=1S/C34H40N5O6P/c1-6-44-46(42,45-7-2)30-13-10-27-18-25(30)19-39(5)33(40)31(37-26-9-12-29-23(17-26)14-15-36-32(29)35)24-8-11-28(21(3)16-24)22(4)20-43-34(41)38-27/h8-18,22,31,37H,6-7,19-20H2,1-5H3,(H2,35,36)(H,38,41)/t22-,31+/m0/s1 | PDB
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| Article
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| 0.610 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192766
(CHEMBL3967204)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CC1)c1nnn[nH]1 |r| Show InChI InChI=1S/C34H34FN9O3/c1-18-12-20-4-7-24(18)19(2)17-47-33(46)39-22-6-9-27(34(10-11-34)32-40-42-43-41-32)21(13-22)16-44(3)31(45)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,46)(H,40,41,42,43)/t19-,29+/m0/s1 | PDB
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| 0.720 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191351
(CHEMBL3909009)Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3cc(F)c4c(cc[nH]c4=N)c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-26(18)19(2)17-44-33(41)38-23-5-9-28(45(42,43)25-6-7-25)22(14-23)16-39(3)32(40)30(21)37-24-13-20-10-11-36-31(35)29(20)27(34)15-24/h4-5,8-15,19,25,30,37H,6-7,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1 | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192769
(CHEMBL3976650)Show SMILES C[C@H]1COC(=O)Nc2ccc(C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C33H35N5O3/c1-19-14-23-6-9-27(19)20(2)18-41-33(40)37-26-7-10-28(21-4-5-21)24(16-26)17-38(3)32(39)30(23)36-25-8-11-29-22(15-25)12-13-35-31(29)34/h6-16,20-21,30,36H,4-5,17-18H2,1-3H3,(H2,34,35)(H,37,40)/t20-,30+/m0/s1 | PDB
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| Article
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| 2 | 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 TF-factor 7a (366 to 11 residues) using factor 10 as substrate after 60 mins |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191344
(CHEMBL3951940)Show SMILES C[C@H]1COC(=O)Nc2ccc(-c3ccnn3C)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C34H35N7O3/c1-20-15-23-5-8-27(20)21(2)19-44-34(43)39-26-6-9-28(30-12-14-37-41(30)4)24(17-26)18-40(3)33(42)31(23)38-25-7-10-29-22(16-25)11-13-36-32(29)35/h5-17,21,31,38H,18-19H2,1-4H3,(H2,35,36)(H,39,43)/t21-,31+/m0/s1 | PDB
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| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM189416
(US9174974, Example 1)Show SMILES C[C@H]1COC(=O)Nc2ccc(C(=O)N(C)C)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C33H36N6O4/c1-19-14-22-6-9-26(19)20(2)18-43-33(42)37-25-8-11-28(31(40)38(3)4)23(16-25)17-39(5)32(41)29(22)36-24-7-10-27-21(15-24)12-13-35-30(27)34/h6-16,20,29,36H,17-18H2,1-5H3,(H2,34,35)(H,37,42)/t20-,29+/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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205843
(CHEMBL3978216)Show SMILES COc1ccc2cc1[C@@H](C)CN(C)C(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H37FN6O5S/c1-19-17-41(3)34(43)39-22-7-12-30(47(44,45)24-8-9-24)21(13-22)18-40(2)33(42)31(20-5-11-29(46-4)26(19)14-20)38-23-6-10-25-27(15-23)28(35)16-37-32(25)36/h5-7,10-16,19,24,31,38H,8-9,17-18H2,1-4H3,(H2,36,37)(H,39,43)/t19-,31+/m0/s1 | PDB
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| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192765
(CHEMBL3895930)Show SMILES C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2)C1(CCOCC1)C(O)=O |r| Show InChI InChI=1S/C36H38FN5O6/c1-20-14-22-4-7-26(20)21(2)19-48-35(46)41-24-6-9-29(36(34(44)45)10-12-47-13-11-36)23(15-24)18-42(3)33(43)31(22)40-25-5-8-27-28(16-25)30(37)17-39-32(27)38/h4-9,14-17,21,31,40H,10-13,18-19H2,1-3H3,(H2,38,39)(H,41,46)(H,44,45)/t21-,31+/m0/s1 | PDB
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| 4.40 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205817
(CHEMBL3905354)Show SMILES CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1 | PDB
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| <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205843
(CHEMBL3978216)Show SMILES COc1ccc2cc1[C@@H](C)CN(C)C(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H37FN6O5S/c1-19-17-41(3)34(43)39-22-7-12-30(47(44,45)24-8-9-24)21(13-22)18-40(2)33(42)31(20-5-11-29(46-4)26(19)14-20)38-23-6-10-25-27(15-23)28(35)16-37-32(25)36/h5-7,10-16,19,24,31,38H,8-9,17-18H2,1-4H3,(H2,36,37)(H,39,43)/t19-,31+/m0/s1 | PDB
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| <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191350
(CHEMBL3935309)Show SMILES C[C@H]1COC(=O)Nc2ccc(OC(F)(F)F)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C31H30F3N5O4/c1-17-12-20-4-7-24(17)18(2)16-42-30(41)38-23-6-9-26(43-31(32,33)34)21(14-23)15-39(3)29(40)27(20)37-22-5-8-25-19(13-22)10-11-36-28(25)35/h4-14,18,27,37H,15-16H2,1-3H3,(H2,35,36)(H,38,41)/t18-,27+/m0/s1 | PDB
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| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205824
(CHEMBL3913597)Show SMILES CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N(C)Cc2cc(NC1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C32H34N6O4S/c1-37-15-13-20-4-3-5-22(16-20)29(35-24-6-10-27-21(17-24)12-14-34-30(27)33)31(39)38(2)19-23-18-25(36-32(37)40)7-11-28(23)43(41,42)26-8-9-26/h3-7,10-12,14,16-18,26,29,35H,8-9,13,15,19H2,1-2H3,(H2,33,34)(H,36,40)/t29-/m1/s1 | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191345
(CHEMBL3942944)Show SMILES COC(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2 |r| Show InChI InChI=1S/C32H33N5O5/c1-18-13-21-5-8-25(18)19(2)17-42-32(40)36-24-7-10-27(31(39)41-4)22(15-24)16-37(3)30(38)28(21)35-23-6-9-26-20(14-23)11-12-34-29(26)33/h5-15,19,28,35H,16-17H2,1-4H3,(H2,33,34)(H,36,40)/t19-,28+/m0/s1 | PDB
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| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50205841
(CHEMBL3898956)Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1 | PDB
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| 9.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin) |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205821
(CHEMBL3950926)Show SMILES CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(NC1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C32H33FN6O4S/c1-38-13-12-19-4-3-5-20(14-19)29(36-23-6-10-25-26(16-23)27(33)17-35-30(25)34)31(40)39(2)18-21-15-22(37-32(38)41)7-11-28(21)44(42,43)24-8-9-24/h3-7,10-11,14-17,24,29,36H,8-9,12-13,18H2,1-2H3,(H2,34,35)(H,37,41)/t29-/m1/s1 | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50192764
(CHEMBL3934882)Show SMILES C[C@H]1COC(=O)Nc2ccc(C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C33H34FN5O3/c1-18-12-21-6-9-25(18)19(2)17-42-33(41)38-23-7-10-26(20-4-5-20)22(13-23)16-39(3)32(40)30(21)37-24-8-11-27-28(14-24)29(34)15-36-31(27)35/h6-15,19-20,30,37H,4-5,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1 | PDB
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| 15 | 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 kallikrein1 at 37 degC by chromogenic substrate assay |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191349
(CHEMBL3926417)Show SMILES C[C@H]1COC(=O)Nc2ccc(C(N)=O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C31H32N6O4/c1-17-12-20-4-7-24(17)18(2)16-41-31(40)36-23-6-9-26(29(33)38)21(14-23)15-37(3)30(39)27(20)35-22-5-8-25-19(13-22)10-11-34-28(25)32/h4-14,18,27,35H,15-16H2,1-3H3,(H2,32,34)(H2,33,38)(H,36,40)/t18-,27+/m0/s1 | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205816
(CHEMBL3936212)Show SMILES CN1Cc2cc(NC(=O)NCCc3cccc(c3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C31H31FN6O4S/c1-38-17-20-14-21(6-10-27(20)43(41,42)23-7-8-23)37-31(40)34-12-11-18-3-2-4-19(13-18)28(30(38)39)36-22-5-9-24-25(15-22)26(32)16-35-29(24)33/h2-6,9-10,13-16,23,28,36H,7-8,11-12,17H2,1H3,(H2,33,35)(H2,34,37,40)/t28-/m1/s1 | PDB
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| 17 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50192764
(CHEMBL3934882)Show SMILES C[C@H]1COC(=O)Nc2ccc(C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C33H34FN5O3/c1-18-12-21-6-9-25(18)19(2)17-42-33(41)38-23-7-10-26(20-4-5-20)22(13-23)16-39(3)32(40)30(21)37-24-8-11-27-28(14-24)29(34)15-36-31(27)35/h6-15,19-20,30,37H,4-5,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1 | PDB
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| 18 | 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 TF-factor 7a using factor 10 as substrate at 37 degC |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205818
(CHEMBL3889510)Show SMILES COc1ccc2cc1CCC(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C32H32FN5O5S/c1-38-17-20-14-21(6-11-28(20)44(41,42)23-7-8-23)36-29(39)12-4-18-13-19(3-10-27(18)43-2)30(32(38)40)37-22-5-9-24-25(15-22)26(33)16-35-31(24)34/h3,5-6,9-11,13-16,23,30,37H,4,7-8,12,17H2,1-2H3,(H2,34,35)(H,36,39)/t30-/m1/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50191347
(CHEMBL3907376)Show SMILES C[C@H]1COC(=O)Nc2cccc(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-18-13-22-7-9-25(18)19(2)17-38-30(37)34-23-6-4-5-20(14-23)16-35(3)29(36)27(22)33-24-8-10-26-21(15-24)11-12-32-28(26)31/h4-15,19,27,33H,16-17H2,1-3H3,(H2,31,32)(H,34,37)/t19-,27+/m0/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of full-length human TF/recombinant human factor 7a assessed as decrease in conversion of factor 10 to factor 10a by measuring S2765 hydro... |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50191347
(CHEMBL3907376)Show SMILES C[C@H]1COC(=O)Nc2cccc(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C30H31N5O3/c1-18-13-22-7-9-25(18)19(2)17-38-30(37)34-23-6-4-5-20(14-23)16-35(3)29(36)27(22)33-24-8-10-26-21(15-24)11-12-32-28(26)31/h4-15,19,27,33H,16-17H2,1-3H3,(H2,31,32)(H,34,37)/t19-,27+/m0/s1 | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50205819
(CHEMBL3978462)Show SMILES C[C@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32+/m0/s1 | PDB
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin) |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205826
(CHEMBL3941720)Show SMILES COc1ccc2cc1COCC(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)nccc3c2)c1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C32H33N5O6S/c1-37-16-21-15-23(5-10-28(21)44(40,41)25-6-7-25)35-29(38)18-43-17-22-13-20(3-9-27(22)42-2)30(32(37)39)36-24-4-8-26-19(14-24)11-12-34-31(26)33/h3-5,8-15,25,30,36H,6-7,16-18H2,1-2H3,(H2,33,34)(H,35,38)/t30-/m1/s1 | PDB
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205840
(CHEMBL3916978)Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC3CC3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C35H36FN5O5S/c1-41-18-23-15-24(7-12-31(23)47(44,45)26-8-9-26)39-32(42)13-5-21-14-22(4-11-30(21)46-19-20-2-3-20)33(35(41)43)40-25-6-10-27-28(16-25)29(36)17-38-34(27)37/h4,6-7,10-12,14-17,20,26,33,40H,2-3,5,8-9,13,18-19H2,1H3,(H2,37,38)(H,39,42)/t33-/m1/s1 | PDB
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| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205822
(CHEMBL3897886)Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H32F3N5O5S/c1-41-16-20-13-21(5-10-28(20)47(44,45)23-6-7-23)39-30(42)11-3-18-12-19(2-9-27(18)46-17-29(35)36)31(33(41)43)40-22-4-8-24-25(14-22)26(34)15-38-32(24)37/h2,4-5,8-10,12-15,23,29,31,40H,3,6-7,11,16-17H2,1H3,(H2,37,38)(H,39,42)/t31-/m1/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50191350
(CHEMBL3935309)Show SMILES C[C@H]1COC(=O)Nc2ccc(OC(F)(F)F)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2 |r| Show InChI InChI=1S/C31H30F3N5O4/c1-17-12-20-4-7-24(17)18(2)16-42-30(41)38-23-6-9-26(43-31(32,33)34)21(14-23)15-39(3)29(40)27(20)37-22-5-8-25-19(13-22)10-11-36-28(25)35/h4-14,18,27,37H,15-16H2,1-3H3,(H2,35,36)(H,38,41)/t18-,27+/m0/s1 | PDB
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Vitamin K-dependent protein C
(Homo sapiens (Human)) | BDBM50205841
(CHEMBL3898956)Show SMILES C[C@@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1 | PDB
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Reactome pathway
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of activated protein C (unknown origin) |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205836
(CHEMBL3899540)Show SMILES COc1ccc2cc1[C@H](C)CN(C)C(=O)Nc1ccc(c(CN(C)C(=O)C2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H37FN6O5S/c1-19-17-41(3)34(43)39-22-7-12-30(47(44,45)24-8-9-24)21(13-22)18-40(2)33(42)31(20-5-11-29(46-4)26(19)14-20)38-23-6-10-25-27(15-23)28(35)16-37-32(25)36/h5-7,10-16,19,24,31,38H,8-9,17-18H2,1-4H3,(H2,36,37)(H,39,43)/t19-,31?/m1/s1 | PDB
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| 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205817
(CHEMBL3905354)Show SMILES CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1 | PDB
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| 58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205847
(CHEMBL3923395)Show SMILES CN1Cc2cc(NC(=O)N(CC3CC3)CCc3cccc(c3)C(Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 Show InChI InChI=1S/C35H37FN6O4S/c1-41-20-24-16-25(8-12-31(24)47(45,46)27-9-10-27)40-35(44)42(19-22-5-6-22)14-13-21-3-2-4-23(15-21)32(34(41)43)39-26-7-11-28-29(17-26)30(36)18-38-33(28)37/h2-4,7-8,11-12,15-18,22,27,32,39H,5-6,9-10,13-14,19-20H2,1H3,(H2,37,38)(H,40,44) | PDB
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| 59 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205819
(CHEMBL3978462)Show SMILES C[C@H]1CC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c3ccc(OCC(F)F)c1c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32+/m0/s1 | PDB
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| 67 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Vitamin K-dependent protein C
(Homo sapiens (Human)) | BDBM50192771
(CHEMBL3898371)Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3ccc4c(c3)c(F)c[nH]c4=N)c3ccc1c(C)c3)c2)C1(CC1)C(O)=O |r| Show InChI InChI=1S/C34H34FN5O5/c1-18-12-20-4-7-24(18)19(2)17-45-33(44)39-22-6-9-27(34(10-11-34)32(42)43)21(13-22)16-40(3)31(41)29(20)38-23-5-8-25-26(14-23)28(35)15-37-30(25)36/h4-9,12-15,19,29,38H,10-11,16-17H2,1-3H3,(H2,36,37)(H,39,44)(H,42,43)/t19-,29+/m0/s1 | PDB
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Reactome pathway
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| 70 | 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 activated protein C (unknown origin) at 37 degC by chromogenic substrate assay |
Bioorg Med Chem Lett 26: 5051-5057 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.088
BindingDB Entry DOI: 10.7270/Q24X59Q6 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205839
(CHEMBL3925975)Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3C3CC3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C34H34FN5O4S/c1-40-18-22-15-23(7-12-30(22)45(43,44)25-8-9-25)38-31(41)13-5-20-14-21(4-10-26(20)19-2-3-19)32(34(40)42)39-24-6-11-27-28(16-24)29(35)17-37-33(27)36/h4,6-7,10-12,14-17,19,25,32,39H,2-3,5,8-9,13,18H2,1H3,(H2,36,37)(H,38,41)/t32-/m1/s1 | PDB
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| 77 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205827
(CHEMBL3979870)Show SMILES CN1Cc2cc(NC(=O)N(Cc3ccccc3)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C38H37FN6O4S/c1-44-23-27-19-28(11-15-34(27)50(48,49)30-12-13-30)43-38(47)45(22-25-6-3-2-4-7-25)17-16-24-8-5-9-26(18-24)35(37(44)46)42-29-10-14-31-32(20-29)33(39)21-41-36(31)40/h2-11,14-15,18-21,30,35,42H,12-13,16-17,22-23H2,1H3,(H2,40,41)(H,43,47)/t35-/m1/s1 | PDB
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| 80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205823
(CHEMBL3986712)Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3O)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C31H30FN5O5S/c1-37-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)35-28(39)11-3-17-12-18(2-9-26(17)38)29(31(37)40)36-21-4-8-23-24(14-21)25(32)15-34-30(23)33/h2,4-5,8-10,12-15,22,29,36,38H,3,6-7,11,16H2,1H3,(H2,33,34)(H,35,39)/t29-/m1/s1 | PDB
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| 92 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 37 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50191351
(CHEMBL3909009)Show SMILES [H][C@]1(C)COC(=O)Nc2ccc(c(CN(C)C(=O)[C@]([H])(Nc3cc(F)c4c(cc[nH]c4=N)c3)c3ccc1c(C)c3)c2)S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-26(18)19(2)17-44-33(41)38-23-5-9-28(45(42,43)25-6-7-25)22(14-23)16-39(3)32(40)30(21)37-24-13-20-10-11-36-31(35)29(20)27(34)15-24/h4-5,8-15,19,25,30,37H,6-7,16-17H2,1-3H3,(H2,35,36)(H,38,41)/t19-,30+/m0/s1 | PDB
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| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D
Curated by ChEMBL
| Assay Description
Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as release of AFC after 10 to 120 mins by spectrofluorimetric method |
J Med Chem 59: 7125-37 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00469
BindingDB Entry DOI: 10.7270/Q2TM7D37 |
More data for this
Ligand-Target Pair | |
Kallikrein-1
(Homo sapiens (Human)) | BDBM50205822
(CHEMBL3897886)Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H32F3N5O5S/c1-41-16-20-13-21(5-10-28(20)47(44,45)23-6-7-23)39-30(42)11-3-18-12-19(2-9-27(18)46-17-29(35)36)31(33(41)43)40-22-4-8-24-25(14-22)26(34)15-38-32(24)37/h2,4-5,8-10,12-15,23,29,31,40H,3,6-7,11,16-17H2,1H3,(H2,37,38)(H,39,42)/t31-/m1/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
Curated by ChEMBL
| Assay Description
Inhibition of tissue Kallikrein-1 (unknown origin) |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50205845
(CHEMBL3890575)Show SMILES CN1Cc2cc(NC(=O)N(CC3CCC3)CCc3cccc(c3)C(Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 Show InChI InChI=1S/C36H39FN6O4S/c1-42-21-25-17-26(9-13-32(25)48(46,47)28-10-11-28)41-36(45)43(20-23-5-2-6-23)15-14-22-4-3-7-24(16-22)33(35(42)44)40-27-8-12-29-30(18-27)31(37)19-39-34(29)38/h3-4,7-9,12-13,16-19,23,28,33,40H,2,5-6,10-11,14-15,20-21H2,1H3,(H2,38,39)(H,41,45) | PDB
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| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins at 25 degC |
ACS Med Chem Lett 8: 67-72 (2017)
Article DOI: 10.1021/acsmedchemlett.6b00375
BindingDB Entry DOI: 10.7270/Q20P120Q |
More data for this
Ligand-Target Pair | |
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