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PubMed code 28105277

Compile data set for download or QSAR
Found 33 hits of Enzyme Inhibition Constant Data   
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 (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
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(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 (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
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(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 (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
Kallikrein 1


(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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9.40n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205821
PNG
(CHEMBL3950926)
Show SMILES CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(NC1=O)ccc2S(=O)(=O)C1CC1
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
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14n/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 (Human))
BDBM50205816
PNG
(CHEMBL3936212)
Show SMILES CN1Cc2cc(NC(=O)NCCc3cccc(c3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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17n/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 (Human))
BDBM50205818
PNG
(CHEMBL3889510)
Show SMILES COc1ccc2cc1CCC(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1
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
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18n/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 (Human))
BDBM50205826
PNG
(CHEMBL3941720)
Show SMILES COc1ccc2cc1COCC(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)nccc3c2)c1)S(=O)(=O)C1CC1
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
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23n/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
Kallikrein 1


(Homo sapiens (Human))
BDBM50205819
PNG
(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
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
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23n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205840
PNG
(CHEMBL3916978)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC3CC3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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26n/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 (Human))
BDBM50205822
PNG
(CHEMBL3897886)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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27n/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
Vitamin K-dependent protein C


(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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39n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205836
PNG
(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
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
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47n/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 (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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58n/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
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205847
PNG
(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)
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59n/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 (Human))
BDBM50205819
PNG
(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
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
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67n/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 (Human))
BDBM50205839
PNG
(CHEMBL3925975)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3C3CC3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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77n/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 (Human))
BDBM50205827
PNG
(CHEMBL3979870)
Show SMILES CN1Cc2cc(NC(=O)N(Cc3ccccc3)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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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 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 (Human))
BDBM50205823
PNG
(CHEMBL3986712)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3O)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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92n/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
Kallikrein 1


(Homo sapiens (Human))
BDBM50205822
PNG
(CHEMBL3897886)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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140n/an/an/an/an/an/an/an/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 III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205845
PNG
(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)
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150n/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 (Human))
BDBM50205844
PNG
(CHEMBL3971304)
Show SMILES CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1
Show InChI InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
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190n/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
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)


(Homo sapiens (Human))
BDBM50205821
PNG
(CHEMBL3950926)
Show SMILES CN1CCc2cccc(c2)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C(=O)N(C)Cc2cc(NC1=O)ccc2S(=O)(=O)C1CC1
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
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200n/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 (Human))
BDBM50205838
PNG
(CHEMBL3908592)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
Show InChI InChI=1S/C31H29F2N5O4S/c1-38-16-19-13-20(5-10-27(19)43(41,42)22-6-7-22)36-28(39)11-3-17-12-18(2-9-25(17)32)29(31(38)40)37-21-4-8-23-24(14-21)26(33)15-35-30(23)34/h2,4-5,8-10,12-15,22,29,37H,3,6-7,11,16H2,1H3,(H2,34,35)(H,36,39)/t29-/m1/s1
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210n/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 (Human))
BDBM50205837
PNG
(CHEMBL3933476)
Show SMILES CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
Show InChI InChI=1S/C31H30FN5O4S/c1-37-17-20-14-21(7-11-27(20)42(40,41)23-8-9-23)35-28(38)12-5-18-3-2-4-19(13-18)29(31(37)39)36-22-6-10-24-25(15-22)26(32)16-34-30(24)33/h2-4,6-7,10-11,13-16,23,29,36H,5,8-9,12,17H2,1H3,(H2,33,34)(H,35,38)/t29-/m1/s1
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260n/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 (Human))
BDBM50205825
PNG
(CHEMBL3970233)
Show SMILES CN1Cc2cc(NC(=O)OCc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1
Show InChI InChI=1S/C30H29N5O5S/c1-35-16-21-15-23(6-10-26(21)41(38,39)24-7-8-24)34-30(37)40-17-18-3-2-4-20(13-18)27(29(35)36)33-22-5-9-25-19(14-22)11-12-32-28(25)31/h2-6,9-15,24,27,33H,7-8,16-17H2,1H3,(H2,31,32)(H,34,37)/t27-/m1/s1
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260n/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 (Human))
BDBM50205846
PNG
(CHEMBL3917539)
Show SMILES COc1cc2CCC(=O)Nc3ccc(c(CN(C)C(=O)[C@H](Nc4ccc5c(N)ncc(F)c5c4)c(c2)c1)c3)S(=O)(=O)C1CC1
Show InChI InChI=1S/C32H32FN5O5S/c1-38-17-20-13-21(5-9-28(20)44(41,42)24-6-7-24)36-29(39)10-3-18-11-19(14-23(12-18)43-2)30(32(38)40)37-22-4-8-25-26(15-22)27(33)16-35-31(25)34/h4-5,8-9,11-16,24,30,37H,3,6-7,10,17H2,1-2H3,(H2,34,35)(H,36,39)/t30-/m1/s1
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290n/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 (Human))
BDBM50205842
PNG
(CHEMBL3907990)
Show SMILES COc1c(F)cc2cc1CCC(=O)Nc1ccc(c(CN(C)C(=O)[C@@H]2Nc2ccc3c(N)ncc(F)c3c2)c1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C32H31F2N5O5S/c1-39-16-19-12-20(5-9-27(19)45(42,43)22-6-7-22)37-28(40)10-3-17-11-18(13-25(33)30(17)44-2)29(32(39)41)38-21-4-8-23-24(14-21)26(34)15-36-31(23)35/h4-5,8-9,11-15,22,29,38H,3,6-7,10,16H2,1-2H3,(H2,35,36)(H,37,40)/t29-/m1/s1
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410n/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 (Human))
BDBM50205820
PNG
(CHEMBL3919135)
Show SMILES CN1Cc2cc(NC(=O)COc3cccc(c3)[C@@H](Nc3ccc4c(N)nccc4c3)C1=O)ccc2S(=O)(=O)C1CC1
Show InChI InChI=1S/C30H29N5O5S/c1-35-16-20-14-21(6-10-26(20)41(38,39)24-7-8-24)33-27(36)17-40-23-4-2-3-19(15-23)28(30(35)37)34-22-5-9-25-18(13-22)11-12-32-29(25)31/h2-6,9-15,24,28,34H,7-8,16-17H2,1H3,(H2,31,32)(H,33,36)/t28-/m1/s1
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710n/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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50205822
PNG
(CHEMBL3897886)
Show SMILES CN1Cc2cc(NC(=O)CCc3cc(ccc3OCC(F)F)[C@@H](Nc3ccc4c(N)ncc(F)c4c3)C1=O)ccc2S(=O)(=O)C1CC1
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
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1.20E+3n/an/an/an/an/an/an/an/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
Vitamin K-dependent protein C


(Homo sapiens (Human))
BDBM50205819
PNG
(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
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
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5.70E+3n/an/an/an/an/an/an/an/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
* indicates data uncertainty>20%