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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 401.4
BDBM67850
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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 damage-inducible transcript 3 protein


(Mus musculus)
BDBM67850
PNG
(MLS000558863 | N-[(1S)-3-methyl-1-[[(2-methyl-2H-c...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN=CC1=Cc2ccccc2OC1C |w:16.15,t:18|
Show InChI InChI=1S/C22H31N3O4/c1-14(2)11-18(24-21(27)29-22(4,5)6)20(26)25-23-13-17-12-16-9-7-8-10-19(16)28-15(17)3/h7-10,12-15,18H,11H2,1-6H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.30E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67850
PNG
(MLS000558863 | N-[(1S)-3-methyl-1-[[(2-methyl-2H-c...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN=CC1=Cc2ccccc2OC1C |w:16.15,t:18|
Show InChI InChI=1S/C22H31N3O4/c1-14(2)11-18(24-21(27)29-22(4,5)6)20(26)25-23-13-17-12-16-9-7-8-10-19(16)28-15(17)3/h7-10,12-15,18H,11H2,1-6H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.30E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67850
PNG
(MLS000558863 | N-[(1S)-3-methyl-1-[[(2-methyl-2H-c...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN=CC1=Cc2ccccc2OC1C |w:16.15,t:18|
Show InChI InChI=1S/C22H31N3O4/c1-14(2)11-18(24-21(27)29-22(4,5)6)20(26)25-23-13-17-12-16-9-7-8-10-19(16)28-15(17)3/h7-10,12-15,18H,11H2,1-6H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
PDB

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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.65E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Phospholipase A2


(Homo sapiens (Human))
BDBM67850
PNG
(MLS000558863 | N-[(1S)-3-methyl-1-[[(2-methyl-2H-c...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN=CC1=Cc2ccccc2OC1C |w:16.15,t:18|
Show InChI InChI=1S/C22H31N3O4/c1-14(2)11-18(24-21(27)29-22(4,5)6)20(26)25-23-13-17-12-16-9-7-8-10-19(16)28-15(17)3/h7-10,12-15,18H,11H2,1-6H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 1.54E+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, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q26M35BC
More data for this
Ligand-Target Pair
Cysteine protease ATG4B


(Homo sapiens (Human))
BDBM67850
PNG
(MLS000558863 | N-[(1S)-3-methyl-1-[[(2-methyl-2H-c...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NN=CC1=Cc2ccccc2OC1C |w:16.15,t:18|
Show InChI InChI=1S/C22H31N3O4/c1-14(2)11-18(24-21(27)29-22(4,5)6)20(26)25-23-13-17-12-16-9-7-8-10-19(16)28-15(17)3/h7-10,12-15,18H,11H2,1-6H3,(H,24,27)(H,25,26)/t15?,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.71E+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, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2BZ64H1
More data for this
Ligand-Target Pair