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BDBM50133529 CHEMBL420682::N-(2-Aminomethyl-5-chloro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide

SMILES: Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN

InChI Key: InChIKey=GLLFTKWSGWTUNM-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50133529   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.85E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against trypsin


Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair