BDBM50085434 (E)-2,4-Dimethyl-oct-2-enoic acid (1R,4S,4aR,6S)-4-(N,N'-dicyclohexyl-carbamimidoyloxycarbonyl)-6-(1-formyl-vinyl)-4a-methyl-7-oxo-1,2,3,4,4a,5,6,7-octahydro-naphthalen-1-yl ester::CHEMBL306576

SMILES: CCCCC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(=O)OC(NC2CCCCC2)=NC2CCCCC2)[C@@]2(C)CC(=C(C)C=O)C(=O)C=C12

InChI Key: InChIKey=ULMDAAQXWOWBII-QOOQNJDMSA-N

Data: 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 = 50085434   

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
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50085434 ((E)-2,4-Dimethyl-oct-2-enoic acid (1R,4S,4aR,6S)-4...) Show SMILES CCCCC(C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(=O)OC(NC2CCCCC2)=NC2CCCCC2)[C@@]2(C)CC(=C(C)C=O)C(=O)C=C12 |w:38.40,27.28,t:46| Show InChI InChI=1S/C38H56N2O6/c1-6-7-14-25(2)21-26(3)35(43)45-34-20-19-31(38(5)23-30(27(4)24-41)33(42)22-32(34)38)36(44)46-37(39-28-15-10-8-11-16-28)40-29-17-12-9-13-18-29/h21-22,24-25,28-29,31,34H,6-20,23H2,1-5H3,(H,39,40)/b26-21+,30-27?/t25?,31-,34-,38-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 integrase				Bioorg Med Chem Lett 10: 235-8 (2000) BindingDB Entry DOI: 10.7270/Q2GB237J
					More data for this Ligand-Target Pair