BDBM1049 Hydroxyethylene dipeptide isostere 41::tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-{2-[(2-methoxyethoxy)methoxy]ethyl}phenyl)methyl]-1-phenylpentan-2-yl]carbamate

SMILES: [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(CCOCOCCOC)cc2)[C@H](O)Cc2ccccc12

InChI Key: InChIKey=XSAZXCCZKMWBKB-JSLQOGGJSA-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 = 1049   

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)	BDBM1049 (Hydroxyethylene dipeptide isostere 41 | tert-butyl...) Show SMILES [H][C@@]1(NC(=O)[C@@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccc(CCOCOCCOC)cc2)[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C39H52N2O8/c1-39(2,3)49-38(45)40-33(23-28-10-6-5-7-11-28)34(42)25-31(37(44)41-36-32-13-9-8-12-30(32)24-35(36)43)22-29-16-14-27(15-17-29)18-19-47-26-48-21-20-46-4/h5-17,31,33-36,42-43H,18-26H2,1-4H3,(H,40,45)(H,41,44)/t31-,33+,34+,35-,36+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	5.5	30
Merck Research Laboratories					Assay Description Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...				J Med Chem 35: 1702-9 (1992) Article DOI: 10.1021/jm00088a004 BindingDB Entry DOI: 10.7270/Q2N877ZC
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