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BDBM102695 US8541572, 1002

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F

InChI Key: InChIKey=XTIYAPBWPWJQGE-WJOKGBTCSA-N

Data: 1 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 102695   
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))
BDBM102695
PNG
(US8541572, 1002)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(c(F)c3)-c3nc(ccc3O)-c3cccnc3)C(=O)c2c1F |r|
Show InChI InChI=1S/C31H21F2N5O5/c1-43-24-9-5-19-15-38(28(40)25(19)26(24)33)16-31(29(41)36-30(42)37-31)11-10-17-4-6-20(21(32)13-17)27-23(39)8-7-22(35-27)18-3-2-12-34-14-18/h2-9,12-14,39H,15-16H2,1H3,(H2,36,37,41,42)/t31-/m1/s1
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MMDB

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PC cid
PC sid
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US Patent
0.0770n/a 119n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition assay using TNF-alpha.


US Patent US8541572 (2013)


BindingDB Entry DOI: 10.7270/Q2QC024J
More data for this
Ligand-Target Pair