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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 362.8
BDBM55916
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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 damage-inducible transcript 3 protein


(Mus musculus)
BDBM55916
PNG
(1-(tert-butyl)-4-[({[(3-chloro-4-methylanilino)car...)
Show SMILES Cc1nn(c(C)c1C=NOC(=O)Nc1ccc(C)c(Cl)c1)C(C)(C)C |w:8.9|
Show InChI InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 640n/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)
BDBM55916
PNG
(1-(tert-butyl)-4-[({[(3-chloro-4-methylanilino)car...)
Show SMILES Cc1nn(c(C)c1C=NOC(=O)Nc1ccc(C)c(Cl)c1)C(C)(C)C |w:8.9|
Show InChI InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 640n/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))
BDBM55916
PNG
(1-(tert-butyl)-4-[({[(3-chloro-4-methylanilino)car...)
Show SMILES Cc1nn(c(C)c1C=NOC(=O)Nc1ccc(C)c(Cl)c1)C(C)(C)C |w:8.9|
Show InChI InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 680n/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
Neutrophil cytosol factor 1 [S99G]


(Homo sapiens (Human))
BDBM55916
PNG
(1-(tert-butyl)-4-[({[(3-chloro-4-methylanilino)car...)
Show SMILES Cc1nn(c(C)c1C=NOC(=O)Nc1ccc(C)c(Cl)c1)C(C)(C)C |w:8.9|
Show InChI InChI=1S/C18H23ClN4O2/c1-11-7-8-14(9-16(11)19)21-17(24)25-20-10-15-12(2)22-23(13(15)3)18(4,5)6/h7-10H,1-6H3,(H,21,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.00E+4n/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: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair