BDBM7030 (4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-bis({[3-(methylamino)phenyl]methyl})-1,3-diazepan-2-one::(4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1,3-bis((3-(methylamino)phenyl)methyl)-4,7-bis(2,3-dihydrobenzo-[b]furan-5-ylmethyl)-2H-1,3-diazapin-2-one::Cyclic Urea Based HIV-1 Protease Inhibitor 32

SMILES: CNc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(NC)c3)C2=O)c1

InChI Key: InChIKey=GRZXUXXLRTYPJR-HVYOWVPISA-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 = 7030   

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)	BDBM7030 ((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...) Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(NC)c3)C2=O)c1 Show InChI InChI=1S/C39H44N4O5/c1-40-31-7-3-5-27(19-31)23-42-33(21-25-9-11-35-29(17-25)13-15-47-35)37(44)38(45)34(22-26-10-12-36-30(18-26)14-16-48-36)43(39(42)46)24-28-6-4-8-32(20-28)41-2/h3-12,17-20,33-34,37-38,40-41,44-45H,13-16,21-24H2,1-2H3/t33-,34-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.200	-13.8	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 40: 1465-74 (1997) Article DOI: 10.1021/jm960839i BindingDB Entry DOI: 10.7270/Q29021Z4
					More data for this Ligand-Target Pair