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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 = 'BDBM50153054'   
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))
BDBM50153054
PNG
(CHEMBL3781553)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc(N)c(c1)C(O)=O |r,wU:5.8,wD:2.1,(3.74,.92,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;,-1.54,;1.33,-.77,;-2.67,-1.54,;-3.73,-.93,;-2.66,-3.08,;-4,-3.86,;-3.99,-5.4,;-5.33,-6.17,;-5.33,-7.71,;-6.66,-8.48,;-8,-7.71,;-8,-6.17,;-6.66,-5.4,;-5.33,-3.09,;-5.33,-1.55,;-6.67,-.78,;-8,-1.55,;-8,-3.09,;-6.67,-3.86,;-6.67,.76,;-5.33,1.53,;-5.33,3.07,;-6.66,3.84,;-6.66,5.07,;-8,3.07,;-8,1.53,;-9.33,3.84,;-9.33,5.07,;-10.4,3.23,)|
Show InChI InChI=1/C28H32N4O3/c29-17-19-6-8-20(9-7-19)27(33)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-24(30)23(15-21)28(34)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29-30H2,(H,32,33)(H,34,35)/t19-,20-,26?
PDB
MMDB

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PubMed
5.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Competitive inhibition of human coagulation factor 11a assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten eq...


Bioorg Med Chem 24: 2257-72 (2016)


BindingDB Entry DOI: 10.7270/Q2DN46X0
More data for this
Ligand-Target Pair