new BindingDB logo
myBDB logout

BDBM50153051 CHEMBL3781277

SMILES: NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc(N)nc1

InChI Key: InChIKey=RUXMKZDVPXGFRG-OPYUEGPBNA-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 = 50153051   
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))
BDBM50153051
PNG
(CHEMBL3781277)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc(N)nc1 |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,)|
Show InChI InChI=1/C26H31N5O/c27-16-19-6-8-20(9-7-19)26(32)31-24(14-18-4-2-1-3-5-18)23-15-21(12-13-29-23)22-10-11-25(28)30-17-22/h1-5,10-13,15,17,19-20,24H,6-9,14,16,27H2,(H2,28,30)(H,31,32)/t19-,20-,24?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
24n/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