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BDBM2189 (3-(2-tert-Butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-butyl-5,6-dihydro-pyran-2-one::6-butyl-3-{[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl}-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one::PD 178390 Analog 28

SMILES: CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1

InChI Key: InChIKey=MKWWNUFWHYRRMA-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 2189   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM2189
PNG
((3-(2-tert-Butyl-4-(2-hydroxy-ethoxy)-5-methyl-phe...)
Show SMILES CCCCC1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OCCO)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C30H40O6S/c1-6-7-13-30(14-12-21-8-10-22(32)11-9-21)19-24(33)27(28(34)36-30)37-26-17-20(2)25(35-16-15-31)18-23(26)29(3,4)5/h8-11,17-18,27,31-32H,6-7,12-16,19H2,1-5H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...

Bioorg Med Chem 7: 2775-800 (1999)


Article DOI: 10.1016/s0968-0896(99)00215-1
BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair