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BDBM50292429

E3L051187
Internal ID: BDB051187
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051187/BDB051187.sdf
Basic Properties
Compound ID
E3L051187
Internal ID
BDB051187
Molecular formula
C22H30O3
Molecular weight
342.479000
Exact mass
342.219495
XLogP
6.0521
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
13
Heavy atoms / rings
25 / 1
Activity summary
IC50 unknown 5000.00000000 nM
7 activity record(s) imported
InChIKey
QUVGEKPNSCFQIR-UTOQUPLUSA-N
SMILES
C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
Aliases
BDBM50292429 (preferred) 2-Hydroxy-6-(8Z,11Z)-8,11,14-pentadecatrien-1-ylbenzoic acid (source_name) BDBM50292429 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50292429 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50292429 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50292429 Open - 10.1016/j.ejmech.2011.11.001; 10.1016/j.bmc.2008.11.079; 10.1016/j.bmc.2008.12.014; 10.1021/jm5019687; 10.1016/j.bmc.2010.06.089 PMID: 22100137; 19101154; 19114310; 25730130; 20655754
PubChem CID9875131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051187/BDB051187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051187/BDB051187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051187/BDB051187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051187/BDB051187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051187/BDB051187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50292429 IC50 1000000 nM Low DOI: 10.1016/j.bmc.2010.06.089
PMID: 20655754 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50292429 IC50 33900 nM Low DOI: 10.1021/jm5019687
PMID: 25730130 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50292429 IC50 8500 nM Low DOI: 10.1016/j.ejmech.2011.11.001
PMID: 22100137 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50292429 IC50 667050 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50292429 IC50 >1000000 nM Low DOI: 10.1016/j.bmc.2008.12.014
PMID: 19114310 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50292429 IC50 5000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50292429 IC50 5000 nM Low DOI: 10.1016/j.ejmech.2011.11.001
PMID: 22100137 		1