BDBM50037818 2-(3-{[5,5-Dimethyl-2-({2-[5-(2-oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoylamino]-ethylcarbamoyl}-phenylacetylamino-methyl)-thiazolidine-4-carbonyl]-amino}-2-hydroxy-propyl)-decahydro-isoquinoline-3-carboxylic acid tert-butylamide::CHEMBL333043

SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12

InChI Key: InChIKey=COHUVUQDQJRZJH-NNYGVCROSA-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 = 50037818   

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)	BDBM50037818 (2-(3-{[5,5-Dimethyl-2-({2-[5-(2-oxo-hexahydro-thie...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 Show InChI InChI=1S/C45H71N9O7S2/c1-44(2,3)53-39(58)32-22-28-15-9-10-16-29(28)24-54(32)25-30(55)23-48-41(60)38-45(4,5)63-42(52-38)37(50-35(57)21-27-13-7-6-8-14-27)40(59)47-20-19-46-34(56)18-12-11-17-33-36-31(26-62-33)49-43(61)51-36/h6-8,13-14,28-33,36-38,42,52,55H,9-12,15-26H2,1-5H3,(H,46,56)(H,47,59)(H,48,60)(H,50,57)(H,53,58)(H2,49,51,61)/t28-,29+,30?,31-,32-,33-,36-,37?,38-,42+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	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