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BDBM13581 4-({[4-(benzyloxy)-2-methanesulfonamido-5-methoxyphenyl]methyl}amino)benzene-1-carboximidamide::benzylamine 7

SMILES: COc1cc(CNc2ccc(cc2)C(N)=N)c(NS(C)(=O)=O)cc1OCc1ccccc1

InChI Key: InChIKey=CRFICMUDNBIMKL-UHFFFAOYSA-N

Data: 4 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 13581   
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))
BDBM13581
PNG
(4-({[4-(benzyloxy)-2-methanesulfonamido-5-methoxyp...)
Show SMILES COc1cc(CNc2ccc(cc2)C(N)=N)c(NS(C)(=O)=O)cc1OCc1ccccc1
Show InChI InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
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PC cid
PC sid
PDB
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MMDB
PDB
Article
PubMed
380 -8.66n/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: 817-22 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin


(Bos taurus (bovine))
BDBM13581
PNG
(4-({[4-(benzyloxy)-2-methanesulfonamido-5-methoxyp...)
Show SMILES COc1cc(CNc2ccc(cc2)C(N)=N)c(NS(C)(=O)=O)cc1OCc1ccccc1
Show InChI InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
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PC cid
PC sid
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Article
PubMed
400n/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: 817-22 (2005)

More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM13581
PNG
(4-({[4-(benzyloxy)-2-methanesulfonamido-5-methoxyp...)
Show SMILES COc1cc(CNc2ccc(cc2)C(N)=N)c(NS(C)(=O)=O)cc1OCc1ccccc1
Show InChI InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
PDB

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PC cid
PC sid
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Article
PubMed
1.40E+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: 817-22 (2005)

More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM13581
PNG
(4-({[4-(benzyloxy)-2-methanesulfonamido-5-methoxyp...)
Show SMILES COc1cc(CNc2ccc(cc2)C(N)=N)c(NS(C)(=O)=O)cc1OCc1ccccc1
Show InChI InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
PDB
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Article
PubMed
2.60E+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: 817-22 (2005)

More data for this
Ligand-Target Pair