BDBM50054170 2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-trifluoromethyl-1,3,4-thiadiazol-2-ylcarbamoyl)benzyl]-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}-5-trifluoromethyl-1,3,4-thiadiazole::CHEMBL87835

SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)[C@@H]1Cc1ccccc1

InChI Key: InChIKey=PYMPNOZOVIYDGG-ZRTHHSRSSA-N

Data: 2 KI

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 2 hits for monomerid = 50054170   

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)	BDBM50054170 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-tri...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H34F6N8O5S2/c42-40(43,44)35-50-52-37(61-35)48-33(58)27-15-7-13-25(17-27)21-54-29(19-23-9-3-1-4-10-23)31(56)32(57)30(20-24-11-5-2-6-12-24)55(39(54)60)22-26-14-8-16-28(18-26)34(59)49-38-53-51-36(62-38)41(45,46)47/h1-18,29-32,56-57H,19-22H2,(H,48,52,58)(H,49,53,59)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lindsley F. Kimball Research Institute of The New York Blood Center Curated by ChEMBL					Assay Description Inhibition of HIV-1 protease				J Med Chem 42: 249-59 (1999) Article DOI: 10.1021/jm980369n BindingDB Entry DOI: 10.7270/Q2JM28TM
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 protease (Human immunodeficiency virus type 1)	BDBM50054170 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(5-tri...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)C(=O)N(Cc2cccc(c2)C(=O)Nc2nnc(s2)C(F)(F)F)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H34F6N8O5S2/c42-40(43,44)35-50-52-37(61-35)48-33(58)27-15-7-13-25(17-27)21-54-29(19-23-9-3-1-4-10-23)31(56)32(57)30(20-24-11-5-2-6-12-24)55(39(54)60)22-26-14-8-16-28(18-26)34(59)49-38-53-51-36(62-38)41(45,46)47/h1-18,29-32,56-57H,19-22H2,(H,48,52,58)(H,49,53,59)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Pharmaceutical Company Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 protease				J Med Chem 39: 4299-312 (1996) Article DOI: 10.1021/jm9602773 BindingDB Entry DOI: 10.7270/Q2T152QJ
					More data for this Ligand-Target Pair