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BDBM50153062 CHEMBL3781505

SMILES: NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)ncnc2c1

InChI Key: InChIKey=BNGGVCGQNQVLHL-DDLDZWDONA-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 = 50153062   
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))
BDBM50153062
PNG
(CHEMBL3781505)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2c(N)ncnc2c1 |r,wU:2.1,wD:5.8,(2.71,9.66,;2.71,8.43,;1.37,7.66,;1.36,6.12,;.02,5.36,;-1.31,6.14,;-1.3,7.68,;.04,8.44,;-2.65,5.38,;-2.66,4.15,;-3.98,6.16,;-5.32,5.4,;-6.65,6.18,;-7.99,5.42,;-9.32,6.2,;-10.65,5.44,;-10.66,3.9,;-9.34,3.12,;-8,3.88,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-2.77,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,)|
Show InChI InChI=1/C29H32N6O/c30-17-20-6-8-21(9-7-20)29(36)35-27(14-19-4-2-1-3-5-19)26-16-23(12-13-32-26)22-10-11-24-25(15-22)33-18-34-28(24)31/h1-5,10-13,15-16,18,20-21,27H,6-9,14,17,30H2,(H,35,36)(H2,31,33,34)/t20-,21-,27?
PDB
MMDB

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PC cid
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PubMed
10n/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