Found 3186 hits with Last Name = 'glunz' and Initial = 'pw' 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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UniProtKB/SwissProt
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antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
| PDB
Article
PubMed
| 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
PubMed
| 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
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
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Similars
| Article
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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)) | 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
KEGG
UniProtKB/SwissProt
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antibodypedia
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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)) | 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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PC sid
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| Article
PubMed
| 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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| PC cid
PC sid
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| Article
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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)) | 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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| CHEMBL
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| Article
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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
(Homo sapiens (Human)) | BDBM14714
((2R)-N-[(3-aminobenzene)sulfonyl]-2-[(4-carbamimid...)Show SMILES CCOc1cc(OCC)c(F)c(c1)[C@@H](Nc1ccc(C(N)=N)c(O)c1)C(=O)NS(=O)(=O)c1cccc(N)c1 |r| Show InChI InChI=1S/C25H28FN5O6S/c1-3-36-16-12-19(22(26)21(13-16)37-4-2)23(30-15-8-9-18(24(28)29)20(32)11-15)25(33)31-38(34,35)17-7-5-6-14(27)10-17/h5-13,23,30,32H,3-4,27H2,1-2H3,(H3,28,29)(H,31,33)/t23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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DrugBank
antibodypedia
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
| MMDB
PDB
Article
PubMed
| 0.350 | 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 factor 7a |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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
KEGG
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| PC cid
PC sid
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Similars
| Article
PubMed
| 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
KEGG
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antibodypedia
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| 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
PC sid
UniChem
Similars
| Article
PubMed
| 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
KEGG
UniProtKB/SwissProt
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antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 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
KEGG
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 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
(Homo sapiens (Human)) | BDBM50440849
(CHEMBL2431588)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc(cc1)C(N)=N)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C26H30N4O5S/c1-4-34-23-16-19(12-15-22(23)35-17(2)3)24(29-20-13-10-18(11-14-20)25(27)28)26(31)30-36(32,33)21-8-6-5-7-9-21/h5-17,24,29H,4H2,1-3H3,(H3,27,28)(H,30,31) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 human factor 7a |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
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
KEGG
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| CHEMBL
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PC sid
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Similars
| Article
PubMed
| 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)) | BDBM50440849
(CHEMBL2431588)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc(cc1)C(N)=N)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C26H30N4O5S/c1-4-34-23-16-19(12-15-22(23)35-17(2)3)24(29-20-13-10-18(11-14-20)25(27)28)26(31)30-36(32,33)21-8-6-5-7-9-21/h5-17,24,29H,4H2,1-3H3,(H3,27,28)(H,30,31) | PDB
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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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair | |
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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| 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 | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068982
(CHEMBL3403479)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(N)=O Show InChI InChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36) | PDB
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| 1.70 | 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 human factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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| 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)) | BDBM50440822
(CHEMBL2431602)Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1cccc(c1)S(N)(=O)=O |r| Show InChI InChI=1S/C28H31N5O7S2/c1-4-39-25-15-19(8-11-24(25)40-17(2)3)26(32-20-9-10-23-18(14-20)12-13-31-27(23)29)28(34)33-42(37,38)22-7-5-6-21(16-22)41(30,35)36/h5-17,26,32H,4H2,1-3H3,(H2,29,31)(H,33,34)(H2,30,35,36)/t26-/m1/s1 | PDB
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| 2.80 | 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 recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
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 | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50242359
(CHEMBL4083729)Show SMILES CN1Cc2cc(NC(=O)OCCc3c(C)cc(cc3C)[C@@H](Nc3ccc4cc[nH]c(=O)c4c3)C1=O)ccc2S(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C33H34N4O6S/c1-19-14-22-15-20(2)27(19)11-13-43-33(40)36-24-6-9-29(44(41,42)26-7-8-26)23(16-24)18-37(3)32(39)30(22)35-25-5-4-21-10-12-34-31(38)28(21)17-25/h4-6,9-10,12,14-17,26,30,35H,7-8,11,13,18H2,1-3H3,(H,34,38)(H,36,40)/t30-/m1/s1 | PDB
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| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for ... |
Bioorg Med Chem Lett 27: 2650-2654 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.008
BindingDB Entry DOI: 10.7270/Q29P3420 |
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 | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50079266
(CHEMBL3416774)Show SMILES CN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2c(C)cccc12 Show InChI InChI=1S/C26H27N3O2/c1-18-8-4-5-10-22(18)25(30)27-21-14-12-20(13-15-21)26(31)29-17-7-16-28(3)23-11-6-9-19(2)24(23)29/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,30) | PDB
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| | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068985
(CHEMBL3403477)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(C)=O Show InChI InChI=1S/C30H32FN5O3/c1-5-38-21-14-24(27(31)26(15-21)39-17(2)3)28(35-20-12-10-19(11-13-20)29(32)33)30-34-16-25(36-30)23-9-7-6-8-22(23)18(4)37/h6-17,28,35H,5H2,1-4H3,(H3,32,33)(H,34,36) | 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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of human factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
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 | |
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)) | BDBM50440843
(CHEMBL2431614)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2cnccc2c1)C(=O)NS(=O)(=O)c1ccccc1S(=O)(=O)CC Show InChI InChI=1S/C30H33N3O7S2/c1-5-39-26-18-22(12-14-25(26)40-20(3)4)29(32-24-13-11-23-19-31-16-15-21(23)17-24)30(34)33-42(37,38)28-10-8-7-9-27(28)41(35,36)6-2/h7-20,29,32H,5-6H2,1-4H3,(H,33,34) | 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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068983
(CHEMBL3400183)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(O)=O Show InChI InChI=1S/C29H30FN5O4/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(34-18-11-9-17(10-12-18)27(31)32)28-33-15-23(35-28)20-7-5-6-8-21(20)29(36)37/h5-16,26,34H,4H2,1-3H3,(H3,31,32)(H,33,35)(H,36,37) | PDB
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| 6.10 | 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 factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440846
(CHEMBL2431603)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H30N4O6S/c1-4-37-25-16-19(5-12-24(25)38-17(2)3)26(28(34)32-39(35,36)22-9-7-21(33)8-10-22)31-20-6-11-23-18(15-20)13-14-30-27(23)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34) | PDB
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| 7 | 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 recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
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 | |
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 | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440848
(CHEMBL2431604)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C28H31N5O5S/c1-4-37-25-16-19(5-12-24(25)38-17(2)3)26(28(34)33-39(35,36)22-9-6-20(29)7-10-22)32-21-8-11-23-18(15-21)13-14-31-27(23)30/h5-17,26,32H,4,29H2,1-3H3,(H2,30,31)(H,33,34) | 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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50242363
(CHEMBL4095879)Show SMILES Cc1cc2cc(C)c1CCOC(=O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1 |r| Show InChI InChI=1S/C31H30N4O6/c1-17-12-21-13-18(2)24(17)9-11-41-31(40)34-22-5-3-4-20(14-22)26(16-27(36)37)35-30(39)28(21)33-23-7-6-19-8-10-32-29(38)25(19)15-23/h3-8,10,12-15,26,28,33H,9,11,16H2,1-2H3,(H,32,38)(H,34,40)(H,35,39)(H,36,37)/t26-,28-/m1/s1 | PDB
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| 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for ... |
Bioorg Med Chem Lett 27: 2650-2654 (2017)
Article DOI: 10.1016/j.bmcl.2017.04.008
BindingDB Entry DOI: 10.7270/Q29P3420 |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440847
(CHEMBL2431595)Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1 | PDB
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| 9.70 | 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 human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068989
(CHEMBL3403474)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1OC Show InChI InChI=1S/C29H32FN5O3/c1-5-37-20-14-22(26(30)25(15-20)38-17(2)3)27(34-19-12-10-18(11-13-19)28(31)32)29-33-16-23(35-29)21-8-6-7-9-24(21)36-4/h6-17,27,34H,5H2,1-4H3,(H3,31,32)(H,33,35) | PDB
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| 10 | 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 factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440822
(CHEMBL2431602)Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1cccc(c1)S(N)(=O)=O |r| Show InChI InChI=1S/C28H31N5O7S2/c1-4-39-25-15-19(8-11-24(25)40-17(2)3)26(32-20-9-10-23-18(14-20)12-13-31-27(23)29)28(34)33-42(37,38)22-7-5-6-21(16-22)41(30,35)36/h5-17,26,32H,4H2,1-3H3,(H2,29,31)(H,33,34)(H2,30,35,36)/t26-/m1/s1 | PDB
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| 10 | 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 recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068996
(CHEMBL3403467)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1 Show InChI InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34) | PDB
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| 11 | 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 factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440845
(CHEMBL2431611)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2cnccc2c1)C(=O)NS(=O)(=O)c1ccccc1S(C)(=O)=O Show InChI InChI=1S/C29H31N3O7S2/c1-5-38-25-17-21(11-13-24(25)39-19(2)3)28(31-23-12-10-22-18-30-15-14-20(22)16-23)29(33)32-41(36,37)27-9-7-6-8-26(27)40(4,34)35/h6-19,28,31H,5H2,1-4H3,(H,32,33) | PDB
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| 12 | 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 recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50079266
(CHEMBL3416774)Show SMILES CN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2c(C)cccc12 Show InChI InChI=1S/C26H27N3O2/c1-18-8-4-5-10-22(18)25(30)27-21-14-12-20(13-15-21)26(31)29-17-7-16-28(3)23-11-6-9-19(2)24(23)29/h4-6,8-15H,7,16-17H2,1-3H3,(H,27,30) | PDB
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| | 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50068984
(CHEMBL3403478)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(c[nH]1)-c1ccccc1C(=O)OC Show InChI InChI=1S/C30H32FN5O4/c1-5-39-20-14-23(26(31)25(15-20)40-17(2)3)27(35-19-12-10-18(11-13-19)28(32)33)29-34-16-24(36-29)21-8-6-7-9-22(21)30(37)38-4/h6-17,27,35H,5H2,1-4H3,(H3,32,33)(H,34,36) | PDB
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| 13 | 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 factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
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
(Homo sapiens (Human)) | BDBM50068995
(CHEMBL3403468)Show SMILES CCOc1cc(OC(C)C)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)c1nc(cn1C)-c1ccccc1 Show InChI InChI=1S/C29H32FN5O2/c1-5-36-22-15-23(26(30)25(16-22)37-18(2)3)27(33-21-13-11-20(12-14-21)28(31)32)29-34-24(17-35(29)4)19-9-7-6-8-10-19/h6-18,27,33H,5H2,1-4H3,(H3,31,32) | 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 human factor 7a using H-D-Ile-Pro-Arg-pNA substrate |
Bioorg Med Chem Lett 25: 2169-73 (2015)
Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP |
More data for this
Ligand-Target Pair | |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440825
(CHEMBL2431589)Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccccc1 Show InChI InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33) | 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 R&D
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor VII/Tissue factor
(Homo sapiens (Human)) | BDBM50440842
(CHEMBL2431609)Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2cnccc2c1)C(=O)NS(=O)(=O)c1cccc(c1)S(N)(=O)=O |r| Show InChI InChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| 17 | 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 recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate |
Bioorg Med Chem Lett 23: 5244-8 (2013)
Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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