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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 = 'BDBM50032885'   
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))		BDBM50032885
PNG
(CHEMBL3355672)
Show SMILES OC(=O)C(F)(F)F.CNC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:22.23,33.34,wD:36.38,(24.46,-10.74,;25.79,-11.51,;25.79,-13.05,;27.12,-10.74,;28.46,-11.51,;28.45,-9.95,;27.12,-9.2,;27.89,-18.72,;28.51,-17.31,;27.6,-16.07,;28.22,-14.66,;26.07,-16.23,;25.15,-14.99,;23.63,-15.15,;23.01,-16.56,;23.91,-17.8,;25.44,-17.64,;21.48,-16.71,;20.71,-18.05,;19.21,-17.73,;19.05,-16.2,;20.45,-15.57,;17.72,-15.43,;17.72,-13.89,;19.05,-13.12,;20.38,-13.89,;21.72,-13.12,;21.72,-11.58,;20.37,-10.81,;19.05,-11.58,;16.38,-16.2,;15.05,-15.43,;15.05,-13.89,;13.72,-16.2,;13.72,-17.74,;12.38,-18.51,;11.04,-17.73,;9.7,-18.5,;8.38,-17.72,;11.05,-16.19,;12.39,-15.43,)|
Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,22-,23-;/m0./s1
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Article
PubMed
 350n/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