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BDBM84874

E3L003754
Internal ID: BDB003754
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB003754/BDB003754.sdf
Basic Properties
Compound ID
E3L003754
Internal ID
BDB003754
Molecular formula
C37H4O6
Molecular weight
544.433000
Exact mass
544.000788
XLogP
2.6589
TPSA
108.0800
HBA / HBD
4 / 0
Rotatable bonds
10
Heavy atoms / rings
43 / 3
Activity summary
Kd unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
LJXYADKJYSEMAM-XOLMOZOESA-N
SMILES
[C]C([C])=[C][C][C@H]1[C][C@@]2([C][C]=C([C])[C])C(=O)[C](C(=O)c3ccc([O])c([O])c3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)[C@]1([C])[C][C]=C([C])[C]
Aliases
BDBM84874 (preferred) BDBM84874 (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:BDBM84874 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84874 Open - 10.1002/cbic.200900721 PMID: 20373302
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C([C])=[C][C][C@H]1[C][C@@]2([C][C]=C([C])[C])C(=O)[C](C(=O)c3ccc([O])c([O])c3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)[C@]1([C])[C][C]=C([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003754/BDB003754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003754/BDB003754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003754/BDB003754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003754/BDB003754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003754/BDB003754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM84874 Kd 100 nM High DOI: 10.1002/cbic.200900721
PMID: 20373302 		1