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BDBM50153047 CHEMBL3780030

SMILES: COC(=O)Nc1ccc(cc1)-c1cncc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1

InChI Key: InChIKey=OQTDBJJQPHPXBD-MYIHVTGJSA-N

Data: 1 KI

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   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 = 50153047   
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))		BDBM50153047
PNG
(CHEMBL3780030)
Show SMILES COC(=O)Nc1ccc(cc1)-c1cncc(c1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:28.30,17.19,wD:31.34,(-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,;-8,-1.55,;-8,-3.09,;-6.67,-3.86,;-5.33,-3.09,;-5.33,-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=1S/C29H34N4O3/c1-36-29(35)32-26-13-11-22(12-14-26)24-16-25(19-31-18-24)27(15-20-5-3-2-4-6-20)33-28(34)23-9-7-21(17-30)8-10-23/h2-6,11-14,16,18-19,21,23,27H,7-10,15,17,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
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PubMed
 8.40n/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