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Compile Data Set for Download or QSAR

Found 260 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor III/Factor VIIa (fVIIa)' AND taxid = 9606   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192770
PNG
(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
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
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0.0600n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50103651
PNG
(2-(3'-Amino-5-chloro-2-hydroxy-biphenyl-3-yl)-1H-b...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(Cl)cc(-c2cccc(N)c2)c1O
Show InChI InChI=1S/C20H16ClN5O/c21-12-8-14(10-2-1-3-13(22)6-10)18(27)15(9-12)20-25-16-5-4-11(19(23)24)7-17(16)26-20/h1-9,27H,22H2,(H3,23,24)(H,25,26)
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0.0780n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for factor VIIa/TF


Bioorg Med Chem Lett 11: 2253-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00420-6
BindingDB Entry DOI: 10.7270/Q2XG9QD9
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192768
PNG
(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
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
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0.140n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189445
PNG
(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
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
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0.160n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189445
PNG
(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
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
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0.160n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192767
PNG
(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
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
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0.220n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189441
PNG
(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
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
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0.230n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205841
PNG
(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
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
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0.240n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50191346
PNG
(CHEMBL3978562)
Show SMILES CCOP(O)(=O)c1ccc2NC(=O)OC[C@H](C)c3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)N(C)Cc1c2
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
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0.280n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189434
PNG
(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
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
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0.430n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192771
PNG
(CHEMBL3898371)
Show SMILES C[C@H]1COC(=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
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
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0.550n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189429
PNG
(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
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
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0.570n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189427
PNG
(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
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
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0.610n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098596
PNG
(CHEMBL3594313)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)NCc1c2
Show InChI InChI=1S/C28H31N5O4S/c1-2-38(36,37)24-15-14-23-16-21(24)17-31-28(35)26(33-22-12-10-20(11-13-22)27(29)30)19-8-6-18(7-9-19)4-3-5-25(34)32-23/h6-16,26,33H,2-5,17H2,1H3,(H3,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192766
PNG
(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
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
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0.720n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50191351
PNG
(CHEMBL3909009)
Show SMILES C[C@H]1COC(=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
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
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1n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181921
PNG
(2-[5-(5-carbamimidoyl-1H-indol-2-yl)-6-hydroxy-3'-...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(cc(c1O)-c1cccc(c1)[N+]([O-])=O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H20N4O7/c26-24(27)13-4-5-20-15(6-13)10-21(28-20)19-9-14(18(25(33)34)11-22(30)31)8-17(23(19)32)12-2-1-3-16(7-12)29(35)36/h1-10,18,28,32H,11H2,(H3,26,27)(H,30,31)(H,33,34)
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1n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50172757
PNG
(CHEMBL3808801)
Show SMILES CN1Cc2cccc(NC(=O)OCC(C)(C)c3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)c2
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
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1.30n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50440849
PNG
(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)
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1.30n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50189939
PNG
(5-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-6-hydrox...)
Show SMILES Nc1nccc2[nH]c(cc12)-c1cc(cc(-c2cccc(CNC(=O)[C@@H](O)Cc3ccccc3)c2)c1O)C(O)=O
Show InChI InChI=1S/C30H26N4O5/c31-28-23-15-25(34-24(23)9-10-32-28)22-14-20(30(38)39)13-21(27(22)36)19-8-4-7-18(11-19)16-33-29(37)26(35)12-17-5-2-1-3-6-17/h1-11,13-15,26,34-36H,12,16H2,(H2,31,32)(H,33,37)(H,38,39)/t26-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to f7a/TF complex


Bioorg Med Chem Lett 16: 4567-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.016
BindingDB Entry DOI: 10.7270/Q2NG4Q67
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50172786
PNG
(CHEMBL3809909)
Show SMILES CC1(C)COC(=O)Nc2cccc(CNC(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1cc3)c2
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
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1.40n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
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
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1.60n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098595
PNG
(CHEMBL3594314)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3C)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
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
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50201268
PNG
(CHEMBL3919296)
Show SMILES COC(=O)Nc1ccc(c(c1)[C@@H]1CCCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccc(OC)c(OC)c1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C34H39N5O7S/c1-20(2)47(42,43)30-13-10-24(38-34(41)46-5)19-26(30)27-7-6-16-39(27)33(40)31(22-8-12-28(44-3)29(18-22)45-4)37-23-9-11-25-21(17-23)14-15-36-32(25)35/h8-15,17-20,27,31,37H,6-7,16H2,1-5H3,(H2,35,36)(H,38,41)/t27-,31+/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured after 60 mins


ACS Med Chem Lett 7: 1077-1081 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00282
BindingDB Entry DOI: 10.7270/Q2GB2613
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192769
PNG
(CHEMBL3976650)
Show SMILES C[C@H]1COC(=O)Nc2ccc(C3CC3)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2
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
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2n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181916
PNG
(CHEMBL206168 | [5-(5-carbamimidoyl-1H-benzoimidazo...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(CC(O)=O)cc(c1O)-c1cc(F)ccc1O
Show InChI InChI=1S/C22H17FN4O4/c23-12-2-4-18(28)13(9-12)14-5-10(7-19(29)30)6-15(20(14)31)22-26-16-3-1-11(21(24)25)8-17(16)27-22/h1-6,8-9,28,31H,7H2,(H3,24,25)(H,26,27)(H,29,30)
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2n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50180400
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-...)
Show SMILES NC(=O)NCc1ccc(O)c(c1)-c1cc(cc(-c2nc3ccc(cc3[nH]2)C(N)=N)c1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)
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2n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to F7a/TF complex


Bioorg Med Chem Lett 16: 2037-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.059
BindingDB Entry DOI: 10.7270/Q2639PBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50191344
PNG
(CHEMBL3951940)
Show SMILES C[C@H]1COC(=O)Nc2ccc(-c3ccnn3C)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c3ccc1c(C)c3)c2
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
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2.20n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM189416
PNG
(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
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
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2.5n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50189938
PNG
(2-{5-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-3'-[3...)
Show SMILES CC(C)(C(O)=O)c1cc(-c2cc3c(N)nccc3[nH]2)c(O)c(c1)-c1cccc(CNC(=O)Nc2c(F)cccc2F)c1
Show InChI InChI=1S/C31H27F2N5O4/c1-31(2,29(40)41)18-12-19(27(39)20(13-18)25-14-21-24(37-25)9-10-35-28(21)34)17-6-3-5-16(11-17)15-36-30(42)38-26-22(32)7-4-8-23(26)33/h3-14,37,39H,15H2,1-2H3,(H2,34,35)(H,40,41)(H2,36,38,42)
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2.60n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to f7a/TF complex


Bioorg Med Chem Lett 16: 4567-70 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.016
BindingDB Entry DOI: 10.7270/Q2NG4Q67
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50440822
PNG
(CHEMBL2431602)
Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1cccc(c1)S(N)(=O)=O
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
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2.80n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM13778
PNG
(2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(CC(O)=O)cc(c1O)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H18N4O5/c24-23(25)14-4-5-19-15(9-14)11-20(26-19)18-7-12(8-21(28)29)6-17(22(18)30)13-2-1-3-16(10-13)27(31)32/h1-7,9-11,26,30H,8H2,(H3,24,25)(H,28,29)
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3n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for factor VIIa/TF


Bioorg Med Chem Lett 11: 2253-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00420-6
BindingDB Entry DOI: 10.7270/Q2XG9QD9
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM13778
PNG
(2-[3-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxy-5-(...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(CC(O)=O)cc(c1O)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H18N4O5/c24-23(25)14-4-5-19-15(9-14)11-20(26-19)18-7-12(8-21(28)29)6-17(22(18)30)13-2-1-3-16(10-13)27(31)32/h1-7,9-11,26,30H,8H2,(H3,24,25)(H,28,29)
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3n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50103655
PNG
(CHEMBL72231 | Phosphoric acid mono-{2-[5-(5-carbam...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(CCO[P+](O)(O)[O-])cc(c1O)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C23H21N4O7P/c24-23(25)15-4-5-20-16(10-15)12-21(26-20)19-9-13(6-7-34-35(31,32)33)8-18(22(19)28)14-2-1-3-17(11-14)27(29)30/h1-5,8-12,26,28H,6-7H2,(H3,24,25)(H2,31,32,33)
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3n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for factor VIIa/TF


Bioorg Med Chem Lett 11: 2253-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00420-6
BindingDB Entry DOI: 10.7270/Q2XG9QD9
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205843
PNG
(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
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
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3.80n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM14898
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1cc(F)ccc1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50181919
PNG
(2-[5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-5'-fl...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(CC(CC(O)=O)C(O)=O)cc(c1O)-c1cc(F)ccc1O
Show InChI InChI=1S/C25H21FN4O6/c26-14-2-4-20(31)15(10-14)16-6-11(5-13(25(35)36)9-21(32)33)7-17(22(16)34)24-29-18-3-1-12(23(27)28)8-19(18)30-24/h1-4,6-8,10,13,31,34H,5,9H2,(H3,27,28)(H,29,30)(H,32,33)(H,35,36)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to factor7a/TF complex


Bioorg Med Chem Lett 16: 2243-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.037
BindingDB Entry DOI: 10.7270/Q2GB23NX
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM14898
PNG
(2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(...)
Show SMILES NC(=N)c1ccc2nc([nH]c2c1)-c1cc(cc(c1O)-c1cc(F)ccc1O)C(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
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4n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to F7a/TF complex


Bioorg Med Chem Lett 16: 2037-41 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.059
BindingDB Entry DOI: 10.7270/Q2639PBP
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50192765
PNG
(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
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
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4.40n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205817
PNG
(CHEMBL3905354)
Show SMILES CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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<5n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205843
PNG
(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
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
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<5n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50103652
PNG
(5-(5-Carbamimidoyl-1H-indol-2-yl)-6-hydroxy-3'-nit...)
Show SMILES NC(=N)c1ccc2[nH]c(cc2c1)-c1cc(cc(c1O)-c1cccc(c1)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C22H16N4O5/c23-21(24)12-4-5-18-13(6-12)10-19(25-18)17-9-14(22(28)29)8-16(20(17)27)11-2-1-3-15(7-11)26(30)31/h1-10,25,27H,(H3,23,24)(H,28,29)
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5n/an/an/an/an/an/an/an/a



Axys Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for factor VIIa/TF


Bioorg Med Chem Lett 11: 2253-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00420-6
BindingDB Entry DOI: 10.7270/Q2XG9QD9
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098598
PNG
(CHEMBL3594311)
Show SMILES CC(C)S(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
Show InChI InChI=1S/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50191350
PNG
(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
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
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5.5n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50440843
PNG
(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)
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6n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50205824
PNG
(CHEMBL3913597)
Show SMILES CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N(C)Cc2cc(NC1=O)ccc2S(=O)(=O)C1CC1
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
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6.30n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50440846
PNG
(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)
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7n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098600
PNG
(CHEMBL3594315)
Show SMILES CC(C)S(=O)(=O)c1ccc(NC(C)=O)cc1[C@H]1CCCN1C(=O)[C@H](Nc1ccc2c(N)nccc2c1)c1ccccc1
Show InChI InChI=1S/C32H35N5O4S/c1-20(2)42(40,41)29-14-12-25(35-21(3)38)19-27(29)28-10-7-17-37(28)32(39)30(22-8-5-4-6-9-22)36-24-11-13-26-23(18-24)15-16-34-31(26)33/h4-6,8-9,11-16,18-20,28,30,36H,7,10,17H2,1-3H3,(H2,33,34)(H,35,38)/t28-,30-/m1/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
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
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8n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens-Homo sapiens (human))
BDBM50098599
PNG
(CHEMBL3594310)
Show SMILES CCS(=O)(=O)c1ccc2NC(=O)CCCc3ccc(cc3)[C@@H](Nc3ccc4c(N)nccc4c3)C(=O)NCc1c2
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

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins


J Med Chem 58: 6225-36 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00788
BindingDB Entry DOI: 10.7270/Q2DN46TN
More data for this
Ligand-Target Pair
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