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Compile Data Set for Download or QSAR

Found 321 hits with Last Name = 'neumann' and Initial = 'l'   
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 0.721n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 1.41n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167837
PNG
(3-Amino-N-((R)-sec-butyl)-5-{1-[(4-carbamimidoyl-b...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H36N8O3/c1-5-17(4)35-27(38)21-10-20(11-22(29)12-21)23-14-33-26(34-16(2)3)28(39)36(23)15-24(37)32-13-18-6-8-19(9-7-18)25(30)31/h6-12,14,16-17H,5,13,15,29H2,1-4H3,(H3,30,31)(H,32,37)(H,33,34)(H,35,38)/t17-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 4.90n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167830
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-[1-({[(4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(N)=O)C(N)=N
Show InChI InChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50276074
PNG
(CHEMBL470791 | HDAC inhibitor, Compound 2 | N-(2-a...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC2=O)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O2S/c24-17-5-3-15(19-2-1-11-31-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(23)30/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 7.93n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167833
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-(1-{[({4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)Nc1ccncc1)C(N)=N
Show InChI InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 9.44n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 10.1n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 11.6n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167836
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-(1-{[({4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(F)(F)F)C(N)=N
Show InChI InChI=1S/C31H38F3N9O4/c1-5-17(4)42-28(45)21-8-20(9-22(35)10-21)24-13-39-27(41-16(2)3)30(47)43(24)14-25(44)38-12-19-7-6-18(26(36)37)11-23(19)29(46)40-15-31(32,33)34/h6-11,13,16-17H,5,12,14-15,35H2,1-4H3,(H3,36,37)(H,38,44)(H,39,41)(H,40,46)(H,42,45)/t17-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 12.3n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14593
PNG
(3-amino-5-[1-({[(4-carbamimidoylphenyl)methyl]carb...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cc(N)cc(c2)C(O)=O)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H26ClN7O4/c1-12(2)30-22-23(34)32(11-18(33)29-10-13-3-5-14(6-4-13)21(27)28)19(20(25)31-22)15-7-16(24(35)36)9-17(26)8-15/h3-9,12H,10-11,26H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)(H,35,36)
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n/an/a 16n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 18.6n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14535
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-yl...)
Show SMILES CC(C)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H26ClN7O2/c1-13(2)29-22-23(33)31(19(20(24)30-22)16-4-3-5-17(25)10-16)12-18(32)28-11-14-6-8-15(9-7-14)21(26)27/h3-10,13H,11-12,25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50215423
PNG
(2-(6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES Nc1cccc(c1)-c1c(Cl)nc(NC2CCC2)c(=O)n1CC(=O)NCc1ccccc1
Show InChI InChI=1S/C23H24ClN5O2/c24-21-20(16-8-4-9-17(25)12-16)29(23(31)22(28-21)27-18-10-5-11-18)14-19(30)26-13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14,25H2,(H,26,30)(H,27,28)
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 7a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14543
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C24H26ClN7O2/c25-21-20(16-3-1-4-17(26)11-16)32(24(34)23(31-21)30-18-5-2-6-18)13-19(33)29-12-14-7-9-15(10-8-14)22(27)28/h1,3-4,7-11,18H,2,5-6,12-13,26H2,(H3,27,28)(H,29,33)(H,30,31)
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n/an/a 20n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167835
PNG
(3-amino-N-[(2R)-butan-2-yl]-5-[1-({[(4-carbamimido...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCCN1CCOCC1)C(N)=N
Show InChI InChI=1S/C35H48N10O5/c1-5-22(4)43-33(47)26-14-25(15-27(36)16-26)29-19-41-32(42-21(2)3)35(49)45(29)20-30(46)40-18-24-7-6-23(31(37)38)17-28(24)34(48)39-8-9-44-10-12-50-13-11-44/h6-7,14-17,19,21-22H,5,8-13,18,20,36H2,1-4H3,(H3,37,38)(H,39,48)(H,40,46)(H,41,42)(H,43,47)/t22-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167831
PNG
(CHEMBL189166 | {2-[(2-{6-[3-Amino-5-((R)-sec-butyl...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(O)=O)C(N)=N
Show InChI InChI=1S/C31H39N9O6/c1-5-17(4)39-29(44)21-8-20(9-22(32)10-21)24-13-36-28(38-16(2)3)31(46)40(24)15-25(41)35-12-19-7-6-18(27(33)34)11-23(19)30(45)37-14-26(42)43/h6-11,13,16-17H,5,12,14-15,32H2,1-4H3,(H3,33,34)(H,35,41)(H,36,38)(H,37,45)(H,39,44)(H,42,43)/t17-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167832
PNG
(CHEMBL189597 | {2-[(2-{6-[3-Amino-5-((R)-sec-butyl...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(=O)NCC(=O)OC)C(N)=N
Show InChI InChI=1S/C32H41N9O6/c1-6-18(4)40-30(44)22-9-21(10-23(33)11-22)25-14-37-29(39-17(2)3)32(46)41(25)16-26(42)36-13-20-8-7-19(28(34)35)12-24(20)31(45)38-15-27(43)47-5/h7-12,14,17-18H,6,13,15-16,33H2,1-5H3,(H3,34,35)(H,36,42)(H,37,39)(H,38,45)(H,40,44)/t18-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 29.1n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14563
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-et...)
Show SMILES CCc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C24H27ClN6O2/c1-2-19-21(25)30-23(28-13-12-16-6-4-3-5-7-16)24(33)31(19)15-20(32)29-14-17-8-10-18(11-9-17)22(26)27/h3-11H,2,12-15H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14520
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3cccc(Cl)c3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-22-8-4-5-18(15-22)13-14-33-27-28(38)36(24(25(30)35-27)20-6-2-1-3-7-20)17-23(37)34-16-19-9-11-21(12-10-19)26(31)32/h1-12,15H,13-14,16-17H2,(H3,31,32)(H,33,35)(H,34,37)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14519
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccc(Cl)cc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-22-12-8-18(9-13-22)14-15-33-27-28(38)36(24(25(30)35-27)20-4-2-1-3-5-20)17-23(37)34-16-19-6-10-21(11-7-19)26(31)32/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37)
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n/an/a<40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50215433
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)c(F)c1
Show InChI InChI=1S/C24H25ClFN7O2/c25-21-20(13-3-1-4-16(27)9-13)33(24(35)23(32-21)31-17-5-2-6-17)12-19(34)30-11-15-8-7-14(22(28)29)10-18(15)26/h1,3-4,7-10,17H,2,5-6,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)
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n/an/a 40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 7a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50215423
PNG
(2-(6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES Nc1cccc(c1)-c1c(Cl)nc(NC2CCC2)c(=O)n1CC(=O)NCc1ccccc1
Show InChI InChI=1S/C23H24ClN5O2/c24-21-20(16-8-4-9-17(25)12-16)29(23(31)22(28-21)27-18-10-5-11-18)14-19(30)26-13-15-6-2-1-3-7-15/h1-4,6-9,12,18H,5,10-11,13-14,25H2,(H,26,30)(H,27,28)
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n/an/a 40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14528
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(ethylamino)-2-oxo...)
Show SMILES CCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C22H24ClN7O2/c1-2-27-21-22(32)30(18(19(23)29-21)15-4-3-5-16(24)10-15)12-17(31)28-11-13-6-8-14(9-7-13)20(25)26/h3-10H,2,11-12,24H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
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n/an/a 40n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14537
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(pentan-3-yl...)
Show SMILES CCC(CC)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C25H30ClN7O2/c1-3-19(4-2)31-24-25(35)33(21(22(26)32-24)17-6-5-7-18(27)12-17)14-20(34)30-13-15-8-10-16(11-9-15)23(28)29/h5-12,19H,3-4,13-14,27H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
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n/an/a 50n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50215433
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)c(F)c1
Show InChI InChI=1S/C24H25ClFN7O2/c25-21-20(13-3-1-4-16(27)9-13)33(24(35)23(32-21)31-17-5-2-6-17)12-19(34)30-11-15-8-7-14(22(28)29)10-18(15)26/h1,3-4,7-10,17H,2,5-6,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)
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n/an/a 50n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 10a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50276074
PNG
(CHEMBL470791 | HDAC inhibitor, Compound 2 | N-(2-a...)
Show SMILES Nc1ccc(cc1NC(=O)c1ccc(nc1)N1CCC2(CNC2=O)CC1)-c1cccs1
Show InChI InChI=1S/C23H23N5O2S/c24-17-5-3-15(19-2-1-11-31-19)12-18(17)27-21(29)16-4-6-20(25-13-16)28-9-7-23(8-10-28)14-26-22(23)30/h1-6,11-13H,7-10,14,24H2,(H,26,30)(H,27,29)
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n/an/a 53.8n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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n/an/a 56.3n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14562
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-me...)
Show SMILES Cc1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C23H25ClN6O2/c1-15-20(24)29-22(27-12-11-16-5-3-2-4-6-16)23(32)30(15)14-19(31)28-13-17-7-9-18(10-8-17)21(25)26/h2-10H,11-14H2,1H3,(H3,25,26)(H,27,29)(H,28,31)
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n/an/a 60n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50215425
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1F
Show InChI InChI=1S/C24H25ClFN7O2/c25-21-20(14-3-1-4-15(27)10-14)33(24(35)23(32-21)31-16-5-2-6-16)12-19(34)30-11-13-7-8-17(22(28)29)18(26)9-13/h1,3-4,7-10,16H,2,5-6,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)
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n/an/a 60n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 7a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14526
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(methylamino)-2-ox...)
Show SMILES CNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C21H22ClN7O2/c1-26-20-21(31)29(17(18(22)28-20)14-3-2-4-15(23)9-14)11-16(30)27-10-12-5-7-13(8-6-12)19(24)25/h2-9H,10-11,23H2,1H3,(H3,24,25)(H,26,28)(H,27,30)
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n/an/a 60n/an/an/an/an/an/a



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 60.7n/an/an/an/a7.5n/a



Genentech, Inc.



Assay Description
Biochemical assays of HDAC activity were carried out by Nanosyn in a reaction volume of 10 ul in 384-well microplates. A standard enzymatic reaction ...


J Biol Chem 288: 26926-43 (2013)


Article DOI: 10.1074/jbc.M113.490706
BindingDB Entry DOI: 10.7270/Q2KK99MZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14583
PNG
(2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-[(2-phenylet...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C28H28ClN7O2/c29-25-24(21-7-4-8-22(30)15-21)36(17-23(37)34-16-19-9-11-20(12-10-19)26(31)32)28(38)27(35-25)33-14-13-18-5-2-1-3-6-18/h1-12,15H,13-14,16-17,30H2,(H3,31,32)(H,33,35)(H,34,37)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14552
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-[(3-hydroxypropyl)...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCCO)c2=O)-c2cccc(N)c2)cc1
Show InChI InChI=1S/C23H26ClN7O3/c24-20-19(16-3-1-4-17(25)11-16)31(23(34)22(30-20)28-9-2-10-32)13-18(33)29-12-14-5-7-15(8-6-14)21(26)27/h1,3-8,11,32H,2,9-10,12-13,25H2,(H3,26,27)(H,28,30)(H,29,33)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14592
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3...)
Show SMILES CS(=O)(=O)Nc1cccc(c1)-c1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30ClN7O4S/c1-42(40,41)36-23-9-5-8-22(16-23)25-26(30)35-28(33-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)34-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,36H,14-15,17-18H2,1H3,(H3,31,32)(H,33,35)(H,34,38)
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Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14571
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H26ClFN6O2/c29-25-24(20-10-12-22(30)13-11-20)36(17-23(37)34-16-19-6-8-21(9-7-19)26(31)32)28(38)27(35-25)33-15-14-18-4-2-1-3-5-18/h1-13H,14-17H2,(H3,31,32)(H,33,35)(H,34,37)
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Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14533
PNG
(2-[6-(3-aminophenyl)-3-(butylamino)-5-chloro-2-oxo...)
Show SMILES CCCCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C24H28ClN7O2/c1-2-3-11-29-23-24(34)32(20(21(25)31-23)17-5-4-6-18(26)12-17)14-19(33)30-13-15-7-9-16(10-8-15)22(27)28/h4-10,12H,2-3,11,13-14,26H2,1H3,(H3,27,28)(H,29,31)(H,30,33)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14590
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3...)
Show SMILES CC(=O)Nc1cccc(c1)-c1c(Cl)nc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C30H30ClN7O3/c1-19(39)36-24-9-5-8-23(16-24)26-27(31)37-29(34-15-14-20-6-3-2-4-7-20)30(41)38(26)18-25(40)35-17-21-10-12-22(13-11-21)28(32)33/h2-13,16H,14-15,17-18H2,1H3,(H3,32,33)(H,34,37)(H,35,40)(H,36,39)
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Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50215426
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1c(O)c(F)c(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)c(F)c1F
Show InChI InChI=1S/C24H23ClF3N7O3/c25-21-19(10-3-1-4-11(29)7-10)35(24(38)23(34-21)33-12-5-2-6-12)9-14(36)32-8-13-16(26)18(28)15(22(30)31)20(37)17(13)27/h1,3-4,7,12,37H,2,5-6,8-9,29H2,(H3,30,31)(H,32,36)(H,33,34)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 7a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14550
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-[(2-methoxyethyl)a...)
Show SMILES COCCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(cc2)C(N)=N)c1=O
Show InChI InChI=1S/C23H26ClN7O3/c1-34-10-9-28-22-23(33)31(19(20(24)30-22)16-3-2-4-17(25)11-16)13-18(32)29-12-14-5-7-15(8-6-14)21(26)27/h2-8,11H,9-10,12-13,25H2,1H3,(H3,26,27)(H,28,30)(H,29,32)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14501
PNG
(N-[(6-carbamimidoylpyridin-3-yl)methyl]-2-{2-oxo-6...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(cnc(NCCc3ccccc3)c2=O)-c2ccccc2)cn1
Show InChI InChI=1S/C27H27N7O2/c28-25(29)22-12-11-20(15-31-22)16-32-24(35)18-34-23(21-9-5-2-6-10-21)17-33-26(27(34)36)30-14-13-19-7-3-1-4-8-19/h1-12,15,17H,13-14,16,18H2,(H3,28,29)(H,30,33)(H,32,35)
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Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50167834
PNG
(2-[(2-{6-[3-Amino-5-((R)-sec-butylcarbamoyl)-pheny...)
Show SMILES CC[C@@H](C)NC(=O)c1cc(N)cc(c1)-c1cnc(NC(C)C)c(=O)n1CC(=O)NCc1ccc(cc1C(O)=O)C(N)=N
Show InChI InChI=1S/C29H36N8O5/c1-5-16(4)36-27(39)20-8-19(9-21(30)10-20)23-13-34-26(35-15(2)3)28(40)37(23)14-24(38)33-12-18-7-6-17(25(31)32)11-22(18)29(41)42/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H,33,38)(H,34,35)(H,36,39)(H,41,42)/t16-/m1/s1
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n/an/a 152n/an/an/an/an/an/a



Pfizer Corp.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor VIIa


Bioorg Med Chem Lett 15: 3006-11 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.037
BindingDB Entry DOI: 10.7270/Q2SB459T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM14498
PNG
(CHEMBL75084 | N-[(4-carbamimidoylphenyl)methyl]-2-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3ccccc3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H27ClN6O2/c29-25-24(21-9-5-2-6-10-21)35(18-23(36)33-17-20-11-13-22(14-12-20)26(30)31)28(37)27(34-25)32-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H3,30,31)(H,32,34)(H,33,36)
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Pharmacia Corporation



Assay Description
Human thrombin and substrate were added to a 96-well assay plate containing inhibitor in reaction buffer. The rate of hydrolysis of the substrate was...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14520
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NCCc3cccc(Cl)c3)c2=O)-c2ccccc2)cc1
Show InChI InChI=1S/C28H26Cl2N6O2/c29-22-8-4-5-18(15-22)13-14-33-27-28(38)36(24(25(30)35-27)20-6-2-1-3-7-20)17-23(37)34-16-19-9-11-21(12-10-19)26(31)32/h1-12,15H,13-14,16-17H2,(H3,31,32)(H,33,35)(H,34,37)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50215421
PNG
(2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(N)c2)cc1O
Show InChI InChI=1S/C24H26ClN7O3/c25-21-20(14-3-1-4-15(26)10-14)32(24(35)23(31-21)30-16-5-2-6-16)12-19(34)29-11-13-7-8-17(22(27)28)18(33)9-13/h1,3-4,7-10,16,33H,2,5-6,11-12,26H2,(H3,27,28)(H,29,34)(H,30,31)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of factor 7a


Bioorg Med Chem Lett 17: 4568-74 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.090
BindingDB Entry DOI: 10.7270/Q2319VK8
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14514
PNG
((2R)-N-[(1S)-1-{[(2S)-5-carbamimidamido-1-oxo-1-(1...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1cccnc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]S(=O)(=O)[#6]-c1ccccc1)-[#6](=O)-c1nccs1 |r|
Show InChI InChI=1S/C33H38N8O5S2/c34-33(35)38-16-8-14-26(29(42)32-37-17-18-47-32)39-30(43)27(20-25-13-7-15-36-21-25)40-31(44)28(19-23-9-3-1-4-10-23)41-48(45,46)22-24-11-5-2-6-12-24/h1-7,9-13,15,17-18,21,26-28,41H,8,14,16,19-20,22H2,(H,39,43)(H,40,44)(H4,34,35,38)/t26-,27-,28+/m0/s1
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n/an/a 200n/an/an/an/a8.022



Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM14584
PNG
(N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(c...)
Show SMILES NC(=N)c1ccc(CNC(=O)Cn2c(c(Cl)nc(NC3CCC3)c2=O)-c2cccc(O)c2)cc1
Show InChI InChI=1S/C24H25ClN6O3/c25-21-20(16-3-1-6-18(32)11-16)31(24(34)23(30-21)29-17-4-2-5-17)13-19(33)28-12-14-7-9-15(10-8-14)22(26)27/h1,3,6-11,17,32H,2,4-5,12-13H2,(H3,26,27)(H,28,33)(H,29,30)
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Pharmacia Corporation



Assay Description
Recombinant human Factor VIIa and soluble tissue factor were added to a 96-well assay plate containing substrate and inhibitor in reaction buffer. Th...


J Med Chem 46: 4050-62 (2003)


Article DOI: 10.1021/jm030131l
BindingDB Entry DOI: 10.7270/Q2FT8J9M
More data for this
Ligand-Target Pair
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