BDBM530 (2S,3S)-2-methyl-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::N- tert-butyldecahydro-2-[2(R)-hydroxy-4-phenyl-3(S)-[[[[2 (S)-methyl-( 3 S)- l , l -dioxotetrahydrothiophene-3 -yl]-oxy]carbonyl]amino]butyl]-(4aS,8aS)-isoquinoline-3(S)-carboxamide::Sulfone deriv. 24

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

InChI Key: InChIKey=ZWBLHWHBSYSDFK-MOTZDZOKSA-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 = 530   

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)	BDBM530 ((2S,3S)-2-methyl-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]1C)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C30H47N3O6S/c1-20-27(14-15-40(20,37)38)39-29(36)31-24(16-21-10-6-5-7-11-21)26(34)19-33-18-23-13-9-8-12-22(23)17-25(33)28(35)32-30(2,3)4/h5-7,10-11,20,22-27,34H,8-9,12-19H2,1-4H3,(H,31,36)(H,32,35)/t20-,22-,23+,24-,25-,26+,27-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.4	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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