BDBM540 (2S,3S)-2-cyclopentyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate::Isoquinoline furanyl urethane analog::sulfone deriv. 34

SMILES: [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1)C2)C(=O)NC(C)(C)C

InChI Key: InChIKey=SCVGALCLJNKWJI-MXKPVQFSSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 540   

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
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM540 ((2S,3S)-2-cyclopentyl-1,1-dioxo--thiolan-3-yl N-[(...) Show SMILES [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)[C@H]1C1CCCC1)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C34H53N3O6S/c1-34(2,3)36-32(39)28-20-25-15-9-10-16-26(25)21-37(28)22-29(38)27(19-23-11-5-4-6-12-23)35-33(40)43-30-17-18-44(41,42)31(30)24-13-7-8-14-24/h4-6,11-12,24-31,38H,7-10,13-22H2,1-3H3,(H,35,40)(H,36,39)/t25-,26+,27-,28-,29+,30-,31-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	5.5	30
Merck Research Laboratories					Assay Description The IC50 values for the compounds were determined using purified HIV-1 Protease. Inhibition of the cleavage of the peptide H-Val-Ser-Gln-Asn-(L-beta-...				J Med Chem 37: 1177-88 (1994) Article DOI: 10.1021/jm00034a016 BindingDB Entry DOI: 10.7270/Q2NG4NS1
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