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PubMed code 14552766

Compile data set for download or QSAR
Found 12 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 VII


(Homo sapiens (Human))		BDBM14597
PNG
(2-[3-Amino-3-fluoro-4-(isopropylamino)-1,1-bipheny...)
Show SMILES CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1F
Show InChI InChI=1S/C25H28FN5O/c1-15(2)31-22-11-10-20(18-4-3-5-19(27)12-18)21(24(22)26)13-23(32)30-14-16-6-8-17(9-7-16)25(28)29/h3-12,15,31H,13-14,27H2,1-2H3,(H3,28,29)(H,30,32)
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n/an/a 340n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against tissue coagulation factor VII

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14597
PNG
(2-[3-Amino-3-fluoro-4-(isopropylamino)-1,1-bipheny...)
Show SMILES CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1F
Show InChI InChI=1S/C25H28FN5O/c1-15(2)31-22-11-10-20(18-4-3-5-19(27)12-18)21(24(22)26)13-23(32)30-14-16-6-8-17(9-7-16)25(28)29/h3-12,15,31H,13-14,27H2,1-2H3,(H3,28,29)(H,30,32)
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n/an/a 950n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14601
PNG
(CHEMBL125585 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O2/c1-16(2)29-22-13-12-20(18-6-4-3-5-7-18)21(24(22)31)14-23(30)28-15-17-8-10-19(11-9-17)25(26)27/h3-13,16,29,31H,14-15H2,1-2H3,(H3,26,27)(H,28,30)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against tissue coagulation factor VII

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM50134405
PNG
(CHEMBL421098 | N-(4-Carbamimidoyl-benzyl)-2-(5-iso...)
Show SMILES [#6]\[#6](-[#6])=[#7]/c1cc(-[#8])c(-c2ccccc2)c(-[#6]-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1-[#8]
Show InChI InChI=1S/C25H26N4O3/c1-15(2)29-20-13-21(30)23(17-6-4-3-5-7-17)19(24(20)32)12-22(31)28-14-16-8-10-18(11-9-16)25(26)27/h3-11,13,30,32H,12,14H2,1-2H3,(H3,26,27)(H,28,31)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against tissue coagulation factor VII

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14599
PNG
(CHEMBL333980 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H30N4O2/c1-17(2)30-23-14-13-21(19-7-5-4-6-8-19)22(25(23)32-3)15-24(31)29-16-18-9-11-20(12-10-18)26(27)28/h4-14,17,30H,15-16H2,1-3H3,(H3,27,28)(H,29,31)
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n/an/a 7.90E+3n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))		BDBM14599
PNG
(CHEMBL333980 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H30N4O2/c1-17(2)30-23-14-13-21(19-7-5-4-6-8-19)22(25(23)32-3)15-24(31)29-16-18-9-11-20(12-10-18)26(27)28/h4-14,17,30H,15-16H2,1-3H3,(H3,27,28)(H,29,31)
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n/an/a 1.47E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against tissue coagulation factor VII

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50134405
PNG
(CHEMBL421098 | N-(4-Carbamimidoyl-benzyl)-2-(5-iso...)
Show SMILES [#6]\[#6](-[#6])=[#7]/c1cc(-[#8])c(-c2ccccc2)c(-[#6]-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1-[#8]
Show InChI InChI=1S/C25H26N4O3/c1-15(2)29-20-13-21(30)23(17-6-4-3-5-7-17)19(24(20)32)12-22(31)28-14-16-8-10-18(11-9-16)25(26)27/h3-11,13,30,32H,12,14H2,1-2H3,(H3,26,27)(H,28,31)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against coagulation factor X

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50134405
PNG
(CHEMBL421098 | N-(4-Carbamimidoyl-benzyl)-2-(5-iso...)
Show SMILES [#6]\[#6](-[#6])=[#7]/c1cc(-[#8])c(-c2ccccc2)c(-[#6]-[#6](=O)-[#7]-[#6]-c2ccc(cc2)-[#6](-[#7])=[#7])c1-[#8]
Show InChI InChI=1S/C25H26N4O3/c1-15(2)29-20-13-21(30)23(17-6-4-3-5-7-17)19(24(20)32)12-22(31)28-14-16-8-10-18(11-9-16)25(26)27/h3-11,13,30,32H,12,14H2,1-2H3,(H3,26,27)(H,28,31)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM14601
PNG
(CHEMBL125585 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O2/c1-16(2)29-22-13-12-20(18-6-4-3-5-7-18)21(24(22)31)14-23(30)28-15-17-8-10-19(11-9-17)25(26)27/h3-13,16,29,31H,14-15H2,1-2H3,(H3,26,27)(H,28,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against thrombin

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14599
PNG
(CHEMBL333980 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C26H30N4O2/c1-17(2)30-23-14-13-21(19-7-5-4-6-8-19)22(25(23)32-3)15-24(31)29-16-18-9-11-20(12-10-18)26(27)28/h4-14,17,30H,15-16H2,1-3H3,(H3,27,28)(H,29,31)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against coagulation factor X

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14597
PNG
(2-[3-Amino-3-fluoro-4-(isopropylamino)-1,1-bipheny...)
Show SMILES CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1F
Show InChI InChI=1S/C25H28FN5O/c1-15(2)31-22-11-10-20(18-4-3-5-19(27)12-18)21(24(22)26)13-23(32)30-14-16-6-8-17(9-7-16)25(28)29/h3-12,15,31H,13-14,27H2,1-2H3,(H3,28,29)(H,30,32)
PDB
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against coagulation factor X

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14601
PNG
(CHEMBL125585 | N-[(4-carbamimidoylphenyl)methyl]-2...)
Show SMILES CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(cc2)C(N)=N)c1O
Show InChI InChI=1S/C25H28N4O2/c1-16(2)29-22-13-12-20(18-6-4-3-5-7-18)21(24(22)31)14-23(30)28-15-17-8-10-19(11-9-17)25(26)27/h3-13,16,29,31H,14-15H2,1-2H3,(H3,26,27)(H,28,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against coagulation factor X

Bioorg Med Chem Lett 13: 3721-5 (2003)


BindingDB Entry DOI: 10.7270/Q2QR4WJ5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%