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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 372.3
BDBM78055
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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
DNA dC->dU-editing enzyme APOBEC-3A


(Homo sapiens (Human))
BDBM78055
PNG
(1-(5-tert-Butyl-5-hydroxy-3-trifluoromethyl-4,5-di...)
Show SMILES Cc1cc(C)cc(OCC(=O)N2N=C(CC2(O)C(C)(C)C)C(F)(F)F)c1 |c:12|
Show InChI InChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.60E+3n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q24F1P6P
More data for this
Ligand-Target Pair
DNA dC->dU-editing enzyme APOBEC-3G


(Homo sapiens (Human))
BDBM78055
PNG
(1-(5-tert-Butyl-5-hydroxy-3-trifluoromethyl-4,5-di...)
Show SMILES Cc1cc(C)cc(OCC(=O)N2N=C(CC2(O)C(C)(C)C)C(F)(F)F)c1 |c:12|
Show InChI InChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.91E+3n/an/an/an/an/a25



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2862DX0
More data for this
Ligand-Target Pair
Mitochondrial import inner membrane translocase subunit TIM10


(Saccharomyces cerevisiae S288c)
BDBM78055
PNG
(1-(5-tert-Butyl-5-hydroxy-3-trifluoromethyl-4,5-di...)
Show SMILES Cc1cc(C)cc(OCC(=O)N2N=C(CC2(O)C(C)(C)C)C(F)(F)F)c1 |c:12|
Show InChI InChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 7.78E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
More data for this
Ligand-Target Pair