BDBM537 (2S,3S)-1,1-dioxo-2-propyl--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. 31

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

InChI Key: InChIKey=RHMWHSCIEZRMHZ-QXWHLYFESA-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 = 537   

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)	BDBM537 ((2S,3S)-1,1-dioxo-2-propyl--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]1CCC)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C32H51N3O6S/c1-5-11-29-28(16-17-42(29,39)40)41-31(38)33-25(18-22-12-7-6-8-13-22)27(36)21-35-20-24-15-10-9-14-23(24)19-26(35)30(37)34-32(2,3)4/h6-8,12-13,23-29,36H,5,9-11,14-21H2,1-4H3,(H,33,38)(H,34,37)/t23-,24+,25-,26-,27+,28-,29-/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
					More data for this Ligand-Target Pair