BDBM539 (2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-[(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)-octahydro-1H-cyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate::Isoquinoline furanyl urethane analog::sulfone deriv. 33

SMILES: [H][C@]12CCC[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(C)C)C2)C(=O)NC(C)(C)C

InChI Key: InChIKey=MTBIKTXGJMGCBP-XTXCQKKVSA-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 = 539   

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)	BDBM539 ((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...) Show SMILES [H][C@]12CCC[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(C)C)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C31H49N3O6S/c1-20(2)28-27(14-15-41(28,38)39)40-30(37)32-24(16-21-10-7-6-8-11-21)26(35)19-34-18-23-13-9-12-22(23)17-25(34)29(36)33-31(3,4)5/h6-8,10-11,20,22-28,35H,9,12-19H2,1-5H3,(H,32,37)(H,33,36)/t22-,23+,24-,25-,26+,27+,28+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	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
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