BDBM9301 Ro 31-8959 (Saquinavir) analog 27::methyl 5-{[(S)-{[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}(3R)-oxolan-3-ylmethyl]amino}-3-amino-6-chloropyrazine-2-carboxylate

SMILES: COC(=O)c1nc(Cl)c(N[C@@H]([C@H]2CCOC2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)nc1N

InChI Key: InChIKey=LCKITJOWWCXRAD-DCZJRQIWSA-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 = 9301   

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)	BDBM9301 (Ro 31-8959 (Saquinavir) analog 27 | methyl 5-{[(S)...) Show SMILES COC(=O)c1nc(Cl)c(N[C@@H]([C@H]2CCOC2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)nc1N |r| Show InChI InChI=1S/C36H52ClN7O6/c1-36(2,3)43-33(46)26-17-22-12-8-9-13-23(22)18-44(26)19-27(45)25(16-21-10-6-5-7-11-21)39-34(47)28(24-14-15-50-20-24)41-32-30(37)40-29(31(38)42-32)35(48)49-4/h5-7,10-11,22-28,45H,8-9,12-20H2,1-4H3,(H,39,47)(H,43,46)(H3,38,41,42)/t22-,23+,24-,25-,26-,27+,28-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	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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