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BDBM50230329 CHEMBL4079002

SMILES: CCC(=O)Nc1cc(NC(=O)OC)ccc1-c1c[nH]c(n1)[C@H](CC=C)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1

InChI Key: InChIKey=XJYVXANZCPGRAK-SQEWALACSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230329   
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 XI


(Homo sapiens (Human))		BDBM50230329
PNG
(CHEMBL4079002)
Show SMILES CCC(=O)Nc1cc(NC(=O)OC)ccc1-c1c[nH]c(n1)[C@H](CC=C)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C28H28ClN9O4/c1-4-6-21(33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38)27-30-15-23(35-27)20-10-9-19(32-28(41)42-3)14-22(20)34-25(39)5-2/h4,7-16,21H,1,5-6H2,2-3H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1
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PubMed
 27n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method

J Med Chem 60: 1060-1075 (2017)


BindingDB Entry DOI: 10.7270/Q25D8V31
More data for this
Ligand-Target Pair