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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 484.5
BDBM50504157
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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
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50504157
PNG
(CHEMBL4520352)
Show SMILES Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C24H28N4O5S/c1-17-10-11-19(15-21(17)34(32,33)27-12-6-3-7-13-27)25-22(29)16-28-23(30)20(26-24(28)31)14-18-8-4-2-5-9-18/h2,4-5,8-11,15,20H,3,6-7,12-14,16H2,1H3,(H,25,29)(H,26,31)
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a<5.01E+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))
BDBM50504157
PNG
(CHEMBL4520352)
Show SMILES Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C24H28N4O5S/c1-17-10-11-19(15-21(17)34(32,33)27-12-6-3-7-13-27)25-22(29)16-28-23(30)20(26-24(28)31)14-18-8-4-2-5-9-18/h2,4-5,8-11,15,20H,3,6-7,12-14,16H2,1H3,(H,25,29)(H,26,31)
PDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a<5.01E+4n/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))
BDBM50504157
PNG
(CHEMBL4520352)
Show SMILES Cc1ccc(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C24H28N4O5S/c1-17-10-11-19(15-21(17)34(32,33)27-12-6-3-7-13-27)25-22(29)16-28-23(30)20(26-24(28)31)14-18-8-4-2-5-9-18/h2,4-5,8-11,15,20H,3,6-7,12-14,16H2,1H3,(H,25,29)(H,26,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a<1.00E+5n/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