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SMILES: COc1ncc(cc1NS(C)(=O)=O)-c1nc(N2CCOCC2)c2nc(OC3CCN(CC3)C3COC3)n(C)c2n1

InChI Key: InChIKey=ISBBKAADOBETBE-UHFFFAOYSA-N

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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 = 309962   
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
Tumor necrosis factor


(Homo sapiens (Human))		BDBM309962
PNG
(US9656996, Compound 18)
Show SMILES COc1ncc(cc1NS(C)(=O)=O)-c1nc(N2CCOCC2)c2nc(OC3CCN(CC3)C3COC3)n(C)c2n1
Show InChI InChI=1S/C25H34N8O6S/c1-31-22-20(27-25(31)39-18-4-6-32(7-5-18)17-14-38-15-17)23(33-8-10-37-11-9-33)29-21(28-22)16-12-19(30-40(3,34)35)24(36-2)26-13-16/h12-13,17-18,30H,4-11,14-15H2,1-3H3
PDB
MMDB

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PC cid
PC sid
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US Patent
n/an/a 15.2n/an/an/an/an/an/a



SHANGHAI YINGLI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentr...

US Patent US9656996 (2017)


BindingDB Entry DOI: 10.7270/Q2X63Q1B
More data for this
Ligand-Target Pair