BDBM543 (2R,3R)-2-butyl-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. 37

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]1CCCC)C2)C(=O)NC(C)(C)C

InChI Key: InChIKey=NTNXTIVVNYYALB-KZKRDFPPSA-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 = 543   

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)	BDBM543 ((2R,3R)-2-butyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R)...) 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]1CCCC)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C33H53N3O6S/c1-5-6-16-30-29(17-18-43(30,40)41)42-32(39)34-26(19-23-12-8-7-9-13-23)28(37)22-36-21-25-15-11-10-14-24(25)20-27(36)31(38)35-33(2,3)4/h7-9,12-13,24-30,37H,5-6,10-11,14-22H2,1-4H3,(H,34,39)(H,35,38)/t24-,25+,26-,27-,28+,29+,30+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45.8	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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