BDBM9307 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(4-oxo-4H-chromen-2-yl)formamido]-2-[(3R)-oxolan-3-yl]acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 42

SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1

InChI Key: InChIKey=PUWGCBYRYTWKFB-ARAYERICSA-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 = 9307   

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)	BDBM9307 ((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1 |r| Show InChI InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	5.5	30
Merck Research Laboratories					Assay Description Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...				J Med Chem 36: 2300-10 (1993) Article DOI: 10.1021/jm00068a006 BindingDB Entry DOI: 10.7270/Q28G8HX8
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