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BDBM50153056 CHEMBL3780501

SMILES: COc1n[nH]c2ccc(cc12)-c1ccnc(c1)C(Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1

InChI Key: InChIKey=QFUXZIXCLGQJSR-DDLDZWDONA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153056   
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))
BDBM50153056
PNG
(CHEMBL3780501)
Show SMILES COc1n[nH]c2ccc(cc12)-c1ccnc(c1)C(Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:31.35,wD:28.31,(3.45,2.95,;2.24,2.7,;1.76,1.24,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-5.05,3.84,;-3.72,3.07,;-5.05,5.38,;-6.39,6.15,;-7.72,5.38,;-9.06,6.15,;-10.39,5.37,;-10.39,3.83,;-9.05,3.07,;-7.72,3.84,;-3.72,6.15,;-2.38,5.38,;-2.38,4.15,;-1.05,6.16,;.29,5.39,;1.62,6.16,;1.61,7.7,;2.94,8.48,;2.94,9.71,;.28,8.47,;-1.05,7.7,)|
Show InChI InChI=1/C29H33N5O2/c1-36-29-24-16-22(11-12-25(24)33-34-29)23-13-14-31-26(17-23)27(15-19-5-3-2-4-6-19)32-28(35)21-9-7-20(18-30)8-10-21/h2-6,11-14,16-17,20-21,27H,7-10,15,18,30H2,1H3,(H,32,35)(H,33,34)/t20-,21-,27?
PDB
MMDB

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87n/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