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BDBM50230333 CHEMBL4104659

SMILES: COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CCCCc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1

InChI Key: InChIKey=BWEYVQFGUMVMTM-LDPVMEAMSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230333   
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))		BDBM50230333
PNG
(CHEMBL4104659)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CCCCc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1 |r,t:17|
Show InChI InChI=1S/C29H29ClN8O3/c1-41-29(40)33-22-11-12-23-19(16-22)7-5-3-2-4-6-8-24(28-31-17-25(23)35-28)34-27(39)14-9-20-15-21(30)10-13-26(20)38-18-32-36-37-38/h4,6,9-18,24H,2-3,5,7-8H2,1H3,(H,31,35)(H,33,40)(H,34,39)/b6-4+,14-9+/t24-/m0/s1
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PubMed
 184n/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