BDBM50054172 2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)benzyl]-(4R,5S,6S,7R)-1,3-diazepan-1-ylmethyl]phenylcarboxamido}-1,3,4-thiadiazole::CHEMBL280046

SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nncs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nncs2)[C@@H]1Cc1ccccc1

InChI Key: InChIKey=OQLXXEYSDKXFLY-WZJLIZBTSA-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 = 50054172   

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)	BDBM50054172 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(1,3,4...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nncs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nncs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H36N8O5S2/c48-33-31(19-25-9-3-1-4-10-25)46(21-27-13-7-15-29(17-27)35(50)42-37-44-40-23-53-37)39(52)47(32(34(33)49)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36(51)43-38-45-41-24-54-38/h1-18,23-24,31-34,48-49H,19-22H2,(H,42,44,50)(H,43,45,51)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	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)	BDBM50054172 (2-{3-[4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[3-(1,3,4...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nncs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nncs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C39H36N8O5S2/c48-33-31(19-25-9-3-1-4-10-25)46(21-27-13-7-15-29(17-27)35(50)42-37-44-40-23-53-37)39(52)47(32(34(33)49)20-26-11-5-2-6-12-26)22-28-14-8-16-30(18-28)36(51)43-38-45-41-24-54-38/h1-18,23-24,31-34,48-49H,19-22H2,(H,42,44,50)(H,43,45,51)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	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