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BDBM50153005 CHEMBL3780342

SMILES: COC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1

InChI Key: InChIKey=CIVYTTIZWWSXAR-YFQFJFQENA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153005   
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))
BDBM50153005
PNG
(CHEMBL3780342)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cc([nH]c(=O)c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:29.31,18.20,wD:32.35,(-9.07,8.31,;-8,7.69,;-8,6.15,;-9.07,5.54,;-6.67,5.38,;-6.66,3.84,;-5.33,3.07,;-5.33,1.53,;-6.67,.76,;-8,1.53,;-8,3.07,;-6.67,-.78,;-5.33,-1.55,;-5.33,-3.09,;-6.67,-3.86,;-8,-3.09,;-9.07,-3.71,;-8,-1.55,;-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,;-2.66,-3.08,;-2.67,-1.54,;-3.73,-.93,;-1.33,-.77,;-1.33,.77,;,1.54,;1.33,.77,;2.67,1.54,;3.74,.92,;1.33,-.77,;,-1.54,)|
Show InChI InChI=1/C29H34N4O4/c1-37-29(36)31-24-13-11-21(12-14-24)23-16-26(32-27(34)17-23)25(15-19-5-3-2-4-6-19)33-28(35)22-9-7-20(18-30)8-10-22/h2-6,11-14,16-17,20,22,25H,7-10,15,18,30H2,1H3,(H,31,36)(H,32,34)(H,33,35)/t20-,22-,25-/s2
PDB
MMDB

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PC cid
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PubMed
2.40n/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