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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 312.4
BDBM61300
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))
BDBM61300
PNG
(2-(1-adamantyl)-N-[(1-methyl-3-pyridin-1-iumyl)met...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(CC(=O)NN=Cc1ccc[n+](C)c1)(C2)C3 |w:15.15,TLB:8:1:25:6.9.5,8:6:25:1.24.2,THB:5:6:24:3.25.2|
Show InChI InChI=1S/C19H25N3O/c1-22-4-2-3-14(13-22)12-20-21-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h2-4,12-13,15-17H,5-11H2,1H3/p+1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.04E+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))
BDBM61300
PNG
(2-(1-adamantyl)-N-[(1-methyl-3-pyridin-1-iumyl)met...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(CC(=O)NN=Cc1ccc[n+](C)c1)(C2)C3 |w:15.15,TLB:8:1:25:6.9.5,8:6:25:1.24.2,THB:5:6:24:3.25.2|
Show InChI InChI=1S/C19H25N3O/c1-22-4-2-3-14(13-22)12-20-21-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h2-4,12-13,15-17H,5-11H2,1H3/p+1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.28E+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
Polyadenylate-binding protein 1


(Homo sapiens (Human))
BDBM61300
PNG
(2-(1-adamantyl)-N-[(1-methyl-3-pyridin-1-iumyl)met...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(CC(=O)NN=Cc1ccc[n+](C)c1)(C2)C3 |w:15.15,TLB:8:1:25:6.9.5,8:6:25:1.24.2,THB:5:6:24:3.25.2|
Show InChI InChI=1S/C19H25N3O/c1-22-4-2-3-14(13-22)12-20-21-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h2-4,12-13,15-17H,5-11H2,1H3/p+1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 5.14E+3n/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, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2ZC819K
More data for this
Ligand-Target Pair
Eukaryotic translation initiation factor 4H


(Homo sapiens (Human))
BDBM61300
PNG
(2-(1-adamantyl)-N-[(1-methyl-3-pyridin-1-iumyl)met...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(CC(=O)NN=Cc1ccc[n+](C)c1)(C2)C3 |w:15.15,TLB:8:1:25:6.9.5,8:6:25:1.24.2,THB:5:6:24:3.25.2|
Show InChI InChI=1S/C19H25N3O/c1-22-4-2-3-14(13-22)12-20-21-18(23)11-19-8-15-5-16(9-19)7-17(6-15)10-19/h2-4,12-13,15-17H,5-11H2,1H3/p+1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.00E+5n/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, C...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q26W98HW
More data for this
Ligand-Target Pair