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BDBM84873

E3L003753
Internal ID: BDB003753
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB003753/BDB003753.sdf
Basic Properties
Compound ID
E3L003753
Internal ID
BDB003753
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 250.00000000 nM
1 activity record(s) imported
InChIKey
DQTWJLUWUFNBDD-NRMCGMLCSA-N
SMILES
[C]C([C])=[C][C][C]1C(=O)[C@]2([C][C]=C([C])[C])[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@@](C(=O)c3ccccc3)(C1=O)C2=O
Aliases
BDBM84873 (preferred) BDBM84873 (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:BDBM84873 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84873 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]1C(=O)[C@]2([C][C]=C([C])[C])[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@@](C(=O)c3ccccc3)(C1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003753/BDB003753.sdf RDKit embed failed; generated from canonical SMILES by Open Babel fallback. Open Babel reported one stereocenter correction warning.
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003753/BDB003753.mol2 RDKit embed failed; generated from canonical SMILES by Open Babel fallback. Open Babel reported one stereocenter correction warning.
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003753/BDB003753.pdbqt RDKit embed failed; generated from canonical SMILES by Open Babel fallback. Open Babel reported one stereocenter correction warning.
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003753/BDB003753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003753/BDB003753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM84873 Kd 250 nM Moderate DOI: 10.1002/cbic.200900721
PMID: 20373302 		1