< Back to small molecule database

BDBM84877

E3L003756
Internal ID: BDB003756
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB003756/BDB003756.sdf
Basic Properties
Compound ID
E3L003756
Internal ID
BDB003756
Molecular formula
C33H6O4
Molecular weight
466.407000
Exact mass
466.026609
XLogP
1.9723
TPSA
68.2800
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
VKXOXBWCUCUECH-CBHGIOBQSA-N
SMILES
[C]C([C])=[C][C][C@@H]1[C][C@@]2([C][C]=C([C])[C])C(=O)[C](C(=O)c3ccccc3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)C1([C])[C]
Aliases
BDBM84877 (preferred) BDBM84877 (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:BDBM84877 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84877 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)c3ccccc3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)C1([C])[C] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003756/BDB003756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003756/BDB003756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003756/BDB003756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003756/BDB003756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003756/BDB003756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM84877 Kd 810 nM Moderate DOI: 10.1002/cbic.200900721
PMID: 20373302 		1