BDBM50037828 (3S,4aS,8aS)-2-[3-({(2R,4S)-2-[Heptylcarbamoyl-((S)-phenylacetylamino)-methyl]-5,5-dimethyl-thiazolidine-4-carbonyl}-amino)-2-hydroxy-propyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide::CHEMBL122031

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

InChI Key: InChIKey=PYPOHEWZCYXDDI-KFFMPXAHSA-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 = 50037828   

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)	BDBM50037828 ((3S,4aS,8aS)-2-[3-({(2R,4S)-2-[Heptylcarbamoyl-((S...) Show SMILES CCCCCCCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 Show InChI InChI=1S/C40H66N6O5S/c1-7-8-9-10-16-21-41-36(50)33(43-32(48)22-27-17-12-11-13-18-27)38-44-34(40(5,6)52-38)37(51)42-24-30(47)26-46-25-29-20-15-14-19-28(29)23-31(46)35(49)45-39(2,3)4/h11-13,17-18,28-31,33-34,38,44,47H,7-10,14-16,19-26H2,1-6H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30?,31-,33?,34-,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	86	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
					More data for this Ligand-Target Pair