BDBM7078 (4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxymethyl)phenyl]methyl})-4,7-bis[(4-methoxyphenyl)methyl]-1,3-diazepan-2-one::(4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis-[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis[(4-methoxyphenyl)methyl]-2H-1,3-diazapin-2-one::Substituted Cyclic Urea 68

SMILES: COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)cc1

InChI Key: InChIKey=IBEFZWIXMAEVAT-NWJWHWDBSA-N

Data: 1 KI

PDB links: 6 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 = 7078   

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)	BDBM7078 ((4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis({[4-(hydroxyme...) Show SMILES COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)cc1 Show InChI InChI=1S/C37H42N2O7/c1-45-31-15-11-25(12-16-31)19-33-35(42)36(43)34(20-26-13-17-32(46-2)18-14-26)39(22-28-5-9-30(24-41)10-6-28)37(44)38(33)21-27-3-7-29(23-40)8-4-27/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.240	-13.6	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-...				Bioorg Med Chem Lett 8: 1077-82 (1998) Article DOI: 10.1016/s0960-894x(98)00175-9 BindingDB Entry DOI: 10.7270/Q21G0JGN
					More data for this Ligand-Target Pair