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BDBM50607603

E3L062947
Internal ID: BDB062947
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062947/BDB062947.sdf
Basic Properties
Compound ID
E3L062947
Internal ID
BDB062947
Molecular formula
C22H26N2O3
Molecular weight
366.461000
Exact mass
366.194343
XLogP
3.6041
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
DKCHMKRLQSFONS-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1
Aliases
BDBM50607603 (preferred) N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide (source_name) BDBM50607603 (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:BDBM50607603 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607603 Open - 10.7270/Q27P93H2 PMID: 36302181
PubChem CID4880035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062947/BDB062947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062947/BDB062947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062947/BDB062947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062947/BDB062947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062947/BDB062947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50607603 IC50 158 nM Moderate DOI: 10.7270/Q27P93H2
PMID: 36302181 		1