BDBM50037824 CHEMBL122641::{(2R,4S)-4-[(S)-3-((3S,4aS,8aS)-3-tert-Butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propylcarbamoyl]-5,5-dimethyl-thiazolidin-2-yl}-((S)-phenylacetylamino)-acetic acid methyl ester

SMILES: COC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1

InChI Key: InChIKey=IDYCGGAEUOLTTN-MZMHCPGASA-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 = 50037824   

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
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50037824 (CHEMBL122641 | {(2R,4S)-4-[(S)-3-((3S,4aS,8aS)-3-t...) Show SMILES COC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 Show InChI InChI=1S/C34H53N5O6S/c1-33(2,3)38-29(42)25-17-22-14-10-11-15-23(22)19-39(25)20-24(40)18-35-30(43)28-34(4,5)46-31(37-28)27(32(44)45-6)36-26(41)16-21-12-8-7-9-13-21/h7-9,12-13,22-25,27-28,31,37,40H,10-11,14-20H2,1-6H3,(H,35,43)(H,36,41)(H,38,42)/t22-,23+,24-,25-,27?,28-,31+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Glaxo Research and Development Limited Curated by ChEMBL					Assay Description In vitro inhibitory activity against HIV proteinase				J Med Chem 37: 3707-16 (1994) BindingDB Entry DOI: 10.7270/Q2V40T88
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