BDBM536 (3R,5S)-5-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-pheny1-3(S)-[[[[5 (S)-methyl-(3 R)-l ,l -dioxotetrahydrothiophene-3 -yl]-oxy]carbonyl]amino]butyl]-(4aS,8a5)-isoquinoline-3(S)-carboxamide::Sulfone deriv. 30

SMILES: [H][C@]12CCCC[C@@]1([H])C[C@]([H])(N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@H](C)S(=O)(=O)C1)C2)C(=O)NC(C)(C)C

InChI Key: InChIKey=VZLVYEBEUCOLCO-WOVHLGJYSA-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 = 536   

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)	BDBM536 ((3R,5S)-5-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]1C[C@H](C)S(=O)(=O)C1)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C30H47N3O6S/c1-20-14-24(19-40(20,37)38)39-29(36)31-25(15-21-10-6-5-7-11-21)27(34)18-33-17-23-13-9-8-12-22(23)16-26(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	1.60E+3	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