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4 similar compounds to monomer 13587

Compile data set for download or QSAR
Wt: 417.4
BDBM13589
Wt: 417.4
BDBM13590
Wt: 417.4
BDBM13591
Wt: 357.4
BDBM13558

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 13589,13590,13591,13558   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor VII


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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35 -10.1n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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81 -9.57n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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88 -9.52n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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190 -9.07n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a


Bioorg Med Chem Lett 25: 2169-73 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.062
BindingDB Entry DOI: 10.7270/Q2GQ70FP
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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190 -9.07n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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410n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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3.10E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13591
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19+/m0/s1
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3.70E+3 -7.33n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13590
PNG
((2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-...)
Show SMILES CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
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4.50E+3 -7.22n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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5.60E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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5.60E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13589
PNG
((4-carbamimidoyl-phenylamino)-[3-ethoxy-2-fluoro-5...)
Show SMILES CCOc1cc(OC2CCOC2)c(F)c(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)
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7.10E+3 -6.95n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
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1.69E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.69E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>3.50E+4>-6.01n/an/an/an/an/a7.822



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem 14: 5357-69 (2006)


Article DOI: 10.1016/j.bmc.2006.03.042
BindingDB Entry DOI: 10.7270/Q2NP22PZ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM13558
PNG
(2-[(4-carbamimidoylphenyl)amino]-2-(3,5-diethoxyph...)
Show SMILES CCOc1cc(OCC)cc(c1)C(Nc1ccc(cc1)C(N)=N)C(O)=O
Show InChI InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>3.50E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...


Bioorg Med Chem Lett 15: 5344-52 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2X63K6X
More data for this
Ligand-Target Pair