BDBM7022 (4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-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((3,4-(ethylenedioxy)phenyl)methyl)-2H-1,3-diazapin-2-one::Cyclic Urea Based HIV-1 Protease Inhibitor 18

SMILES: CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(NC)c3)C2=O)c1

InChI Key: InChIKey=QWXVAJISGYODFJ-RGXXHLTKSA-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 = 7022   

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)	BDBM7022 ((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...) Show SMILES CNc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(NC)c3)C2=O)c1 Show InChI InChI=1S/C39H44N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)38(45)32(20-26-10-12-34-36(22-26)50-16-14-48-34)43(39(42)46)24-28-6-4-8-30(18-28)41-2/h3-12,17-18,21-22,31-32,37-38,40-41,44-45H,13-16,19-20,23-24H2,1-2H3/t31-,32-,37+,38+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.140	-14.0	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
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