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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 472.5
BDBM50504138
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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
ATPase family AAA domain-containing protein 2


(Homo sapiens (Human))
BDBM50504138
PNG
(CHEMBL1424006)
Show SMILES CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(C2=O)c2ccccc2)ccc1C
Show InChI InChI=1S/C23H28N4O5S/c1-5-26(6-2)33(31,32)19-14-18(13-12-16(19)3)24-20(28)15-27-21(29)23(4,25-22(27)30)17-10-8-7-9-11-17/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.16E+4n/an/an/an/an/an/a



Cellzome

Curated by ChEMBL


Assay Description
Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown ori...


J Med Chem 62: 7506-7525 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00673
BindingDB Entry DOI: 10.7270/Q22R3VZV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50504138
PNG
(CHEMBL1424006)
Show SMILES CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(C2=O)c2ccccc2)ccc1C
Show InChI InChI=1S/C23H28N4O5S/c1-5-26(6-2)33(31,32)19-14-18(13-12-16(19)3)24-20(28)15-27-21(29)23(4,25-22(27)30)17-10-8-7-9-11-17/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.98E+4n/an/an/an/an/an/a



Cellzome

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FR...


J Med Chem 62: 7506-7525 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00673
BindingDB Entry DOI: 10.7270/Q22R3VZV
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50504138
PNG
(CHEMBL1424006)
Show SMILES CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(C2=O)c2ccccc2)ccc1C
Show InChI InChI=1S/C23H28N4O5S/c1-5-26(6-2)33(31,32)19-14-18(13-12-16(19)3)24-20(28)15-27-21(29)23(4,25-22(27)30)17-10-8-7-9-11-17/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a<5.01E+5n/an/an/an/an/an/a



Cellzome

Curated by ChEMBL


Assay Description
Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-F...


J Med Chem 62: 7506-7525 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00673
BindingDB Entry DOI: 10.7270/Q22R3VZV
More data for this
Ligand-Target Pair
ATPase family AAA domain-containing protein 2


(Homo sapiens (Human))
BDBM50504138
PNG
(CHEMBL1424006)
Show SMILES CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC(C)(C2=O)c2ccccc2)ccc1C
Show InChI InChI=1S/C23H28N4O5S/c1-5-26(6-2)33(31,32)19-14-18(13-12-16(19)3)24-20(28)15-27-21(29)23(4,25-22(27)30)17-10-8-7-9-11-17/h7-14H,5-6,15H2,1-4H3,(H,24,28)(H,25,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.01E+4n/an/an/an/an/a



Cellzome

Curated by ChEMBL


Assay Description
Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cell...


J Med Chem 62: 7506-7525 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00673
BindingDB Entry DOI: 10.7270/Q22R3VZV
More data for this
Ligand-Target Pair