BDBM102696 US8541572, 1003

SMILES: COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)N3CCC(=O)CC3)C(=O)c2c1F

InChI Key: InChIKey=SSCTWNVPCAPXGN-WJOKGBTCSA-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 = 102696   

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))	BDBM102696 (US8541572, 1003) Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3nc(ccc3O)N3CCC(=O)CC3)C(=O)c2c1F |r| Show InChI InChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/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	0.0826	n/a	124	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