BDBM7045 (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({[3-(methylsulfanyl)phenyl]methyl})-1,3-diazepan-2-one::(4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis-(phenylmethyl)-4,7-bis[[3-(methylthio)phenyl]methyl]-2H-1,3-diazapin-2-one::Substituted Cyclic Urea 33

SMILES: CSc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(SC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1

InChI Key: InChIKey=UNUPWGPCVBPXQE-WZJLIZBTSA-N

Data: 1 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 1 hit for monomerid = 7045   

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
HIV-1 Protease (Human immunodeficiency virus type 1)	BDBM7045 ((4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis({...) Show SMILES CSc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(SC)c3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)c1 Show InChI InChI=1S/C35H38N2O3S2/c1-41-29-17-9-15-27(19-29)21-31-33(38)34(39)32(22-28-16-10-18-30(20-28)42-2)37(24-26-13-7-4-8-14-26)35(40)36(31)23-25-11-5-3-6-12-25/h3-20,31-34,38-39H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.5	-12.2	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 39: 2156-69 (1996) Article DOI: 10.1021/jm960083n BindingDB Entry DOI: 10.7270/Q257197T
					More data for this Ligand-Target Pair