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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 356.5
BDBM50062850
Wt: 356.5
BDBM50290990

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lanosterol synthase


(Homo sapiens (Human))
BDBM50062850
PNG
(2,2-Dimethyl-3-(3,7,12-trimethyl-octadeca-3,7,11,1...)
Show SMILES CC(CC\C=C/C=C)=CCCC=C(C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
PDB
MMDB

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Article
PubMed
n/an/a 1.50E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of solubilized and partially purified Saccharomyces cerevisae Oxidosqualene-lanosterol cyclase


J Med Chem 41: 540-54 (1998)


Article DOI: 10.1021/jm970534j
BindingDB Entry DOI: 10.7270/Q2WQ02XV
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50062850
PNG
(2,2-Dimethyl-3-(3,7,12-trimethyl-octadeca-3,7,11,1...)
Show SMILES CC(CC\C=C/C=C)=CCCC=C(C)CC\C=C(/C)CCC1OC1(C)C
Show InChI InChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Università di Torino

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of solubilized and partially purified pig liver Oxidosqualene-lanosterol cyclase


J Med Chem 41: 540-54 (1998)


Article DOI: 10.1021/jm970534j
BindingDB Entry DOI: 10.7270/Q2WQ02XV
More data for this
Ligand-Target Pair
Lanosterol synthase


(Rattus norvegicus)
BDBM50290990
PNG
(2,2-Dimethyl-3-(3,7,12-trimethyl-octadeca-3,7,11,1...)
Show SMILES C\C(CC\C=C/C=C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C
Show InChI InChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+/t24-/m0/s1
PDB

KEGG

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Article
n/an/a 6.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration that cause 50 percent inhibition of binding of [14C]-labeled (3S)-oxidosqualene to isolated rat liver oxidosqualene cyclase (OSC) was d...


Bioorg Med Chem Lett 7: 309-314 (1997)


Article DOI: 10.1016/S0960-894X(97)00008-5
BindingDB Entry DOI: 10.7270/Q26H4HDR
More data for this
Ligand-Target Pair