BDBM50037530 (S)-4-(4-Bromo-2-mercapto-benzyl)-1-[(2S,4R)-2-hydroxy-4-((R)-(R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-piperazine-2-carboxylic acid tert-butylamide::CHEMBL326600

SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12

InChI Key: InChIKey=FWDLLMHEAFMLAW-JRFXPVKESA-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 = 50037530   

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)	BDBM50037530 ((S)-4-(4-Bromo-2-mercapto-benzyl)-1-[(2S,4R)-2-hyd...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C37H47BrN4O4S/c1-37(2,3)40-36(46)31-23-41(21-26-13-14-28(38)20-33(26)47)15-16-42(31)22-29(43)18-27(17-24-9-5-4-6-10-24)35(45)39-34-30-12-8-7-11-25(30)19-32(34)44/h4-14,20,27,29,31-32,34,43-44,47H,15-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t27-,29+,31+,32-,34?/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Evaluated for the inhibition of HIV protease				J Med Chem 37: 3443-51 (1994) BindingDB Entry DOI: 10.7270/Q24J0D5K
					More data for this Ligand-Target Pair