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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 = 'BDBM50032863'   
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))		BDBM50032863
PNG
(CHEMBL3355667)
Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:24.25,35.36,wD:38.40,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;33.41,-13.3,;31.88,-13.47,;30.97,-12.23,;29.44,-12.41,;28.82,-13.82,;28.53,-11.17,;27,-11.34,;26.09,-10.1,;24.56,-10.26,;23.94,-11.67,;24.84,-12.91,;26.37,-12.75,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;19.98,-11.31,;21.38,-10.68,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;17.31,-11.31,;15.98,-10.54,;15.98,-9,;14.64,-11.31,;14.65,-12.85,;13.31,-13.62,;11.97,-12.84,;10.63,-13.61,;9.31,-12.83,;11.98,-11.3,;13.32,-10.54,)|
Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-21-8-12-23(13-9-21)26-19-31-28(32-26)25(16-20-6-4-3-5-7-20)33-29(35)24-14-10-22(18-30)11-15-24;3-2(4,5)1(6)7/h3-9,12-13,19,22,24-25H,2,10-11,14-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t22-,24-,25-;/m0./s1
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Article
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 495n/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