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BDBM50265449

E3L050352
Internal ID: BDB050352
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB050352/BDB050352.sdf
Basic Properties
Compound ID
E3L050352
Internal ID
BDB050352
Molecular formula
C39H5O5
Molecular weight
553.464000
Exact mass
553.013698
XLogP
3.3059
TPSA
72.5000
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
44 / 4
Activity summary
Kd unknown 1400.00000000 nM
3 activity record(s) imported
InChIKey
QZGOJRIBACCQPE-HSFDOICUSA-N
SMILES
[C]Oc1ccc(C(=O)C2=C3OC([C])([C])[C@@H]([C][C]=C([C])[C])[C][C@@]34[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])([C]4)C2=O)cc1[O]
Aliases
BDBM50265449 (preferred) BDBM50265449 (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:BDBM50265449 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50265449 Open - 10.1021/jm800657z PMID: 19086895
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]Oc1ccc(C(=O)C2=C3OC([C])([C])[C@@H]([C][C]=C([C])[C])[C][C@@]34[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])([C]4)C2=O)cc1[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050352/BDB050352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050352/BDB050352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050352/BDB050352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050352/BDB050352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050352/BDB050352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50265449 Kd 1400 nM Low DOI: 10.1021/jm800657z
PMID: 19086895 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50265449 Kd 9100 nM Low DOI: 10.1021/jm800657z
PMID: 19086895 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50265449 Ki 5100 nM Low DOI: 10.1021/jm800657z
PMID: 19086895 		1