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BDBM50126652 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER::3-({1-[({[(Z)-amino(imino)methyl]amino}oxy)methyl]cyclopropyl}methoxy)-5-methylphenyl 2-(methylsulfonyl)benzenesulfonate::CHEMBL36040

SMILES: Cc1cc(OCC2(CONC(N)=N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1

InChI Key: InChIKey=FXPLUZROHGTSCH-UHFFFAOYSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50126652   
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
Prothrombin


(Homo sapiens (Human))		BDBM50126652
PNG
(2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-...)
Show SMILES Cc1cc(OCC2(CONC(N)=N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
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PubMed
 7.70n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-human thrombin

Bioorg Med Chem Lett 13: 1495-8 (2003)


BindingDB Entry DOI: 10.7270/Q2668CJ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)