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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM50032882'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Coagulation factor XI


(Homo sapiens (Human))		BDBM50032882
PNG
(CHEMBL3355675)
Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(N)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)|
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)32-23(14-18-4-2-1-3-5-18)26-30-17-24(31-26)21-10-6-19(7-11-21)15-25(29)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t20-,22-,23-;/m0./s1
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Article
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 400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically

J Med Chem 57: 9915-32 (2014)


Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S
More data for this
Ligand-Target Pair