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BDBM50153059 CHEMBL3780930

SMILES: NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2[nH]ncc2c1

InChI Key: InChIKey=AFPIJVIYBQQTDZ-DDLDZWDOSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50153059   
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))		BDBM50153059
PNG
(CHEMBL3780930)
Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)NC(Cc1ccccc1)c1cc(ccn1)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(2.94,9.71,;2.94,8.48,;1.61,7.7,;1.62,6.16,;.29,5.39,;-1.05,6.16,;-1.05,7.7,;.28,8.47,;-2.38,5.38,;-2.38,4.15,;-3.72,6.15,;-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,;-5.05,3.84,;-3.72,3.07,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)|
Show InChI InChI=1S/C28H31N5O/c29-17-20-6-8-21(9-7-20)28(34)32-27(14-19-4-2-1-3-5-19)26-16-23(12-13-30-26)22-10-11-25-24(15-22)18-31-33-25/h1-5,10-13,15-16,18,20-21,27H,6-9,14,17,29H2,(H,31,33)(H,32,34)/t20-,21-,27?
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PubMed
 61n/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