BDBM12222 (2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl]hexanediamide::symmetric/asymmetric inhibitor 9

SMILES: CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccn1)C(=O)NCc1ccccn1

InChI Key: InChIKey=SVFLQOLSPWURCD-CXPJILFNSA-N

Data: 1 KI

PDB links: 1 PDB ID matches 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 = 12222   

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)	BDBM12222 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccn1)C(=O)NCc1ccccn1 |r| Show InChI InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.920	-12.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Uppsala University					Assay Description A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...				Eur J Biochem 270: 1746-58 (2003) Article DOI: 10.1046/j.1432-1033.2003.03533.x BindingDB Entry DOI: 10.7270/Q2NZ85WX
					More data for this Ligand-Target Pair				3D Structure (crystal)