BDBM102872 US8541572, 2266

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3-c3cn[nH]c3)C(=O)c2c1

InChI Key: InChIKey=YAUHDOATTPVDFL-HSZRJFAPSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 102872   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tumor necrosis factor (Homo sapiens (Human))	BDBM102872 (US8541572, 2266) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccnc3-c3cn[nH]c3)C(=O)c2c1 |r| Show InChI InChI=1S/C23H18N6O4/c1-33-17-5-4-15-12-29(20(30)18(15)9-17)13-23(21(31)27-22(32)28-23)7-6-14-3-2-8-24-19(14)16-10-25-26-11-16/h2-5,8-11H,12-13H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.120	n/a	927	n/a	n/a	n/a	n/a	n/a	n/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