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BDBM50133520 CHEMBL116258::N-(2-Aminomethyl-5-chloro-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide

SMILES: Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN

InChI Key: InChIKey=WWAIEGHGWBOXJL-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50133520   
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))
BDBM50133520
PNG
(CHEMBL116258 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H26ClN5O2/c1-16-13-28-22(26-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-14-19-11-20(24)8-7-18(19)12-25/h2-8,11,13H,9-10,12,14-15,25H2,1H3,(H,26,28)(H,27,30)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.130n/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))
BDBM50133520
PNG
(CHEMBL116258 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H26ClN5O2/c1-16-13-28-22(26-10-9-17-5-3-2-4-6-17)23(31)29(16)15-21(30)27-14-19-11-20(24)8-7-18(19)12-25/h2-8,11,13H,9-10,12,14-15,25H2,1H3,(H,26,28)(H,27,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.60E+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