BDBM102731 US8541572, 1902

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3C(CCC3=O)C(=O)NC3CC3)C(=O)c2c1

InChI Key: InChIKey=YXXWEEAKJZRXJL-GJQLDDCUSA-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 = 102731   

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))	BDBM102731 (US8541572, 1902) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)N3C(CCC3=O)C(=O)NC3CC3)C(=O)c2c1 |r| Show InChI InChI=1S/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/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	127	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