BDBM531 (2S,3S)-2-methyl-1,1-dioxo--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. 25

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)C2)C(=O)NC(C)(C)C

InChI Key: InChIKey=CHZGNAXNHGNYFW-ASMLMKMTSA-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 = 531   

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)	BDBM531 ((2S,3S)-2-methyl-1,1-dioxo--thiolan-3-yl N-[(2S,3R...) 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)C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C29H45N3O6S/c1-19-26(13-14-39(19,36)37)38-28(35)30-23(15-20-9-6-5-7-10-20)25(33)18-32-17-22-12-8-11-21(22)16-24(32)27(34)31-29(2,3)4/h5-7,9-10,19,21-26,33H,8,11-18H2,1-4H3,(H,30,35)(H,31,34)/t19-,21-,22+,23-,24-,25+,26-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12.6	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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