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BDBM50607604

E3L062948
Internal ID: BDB062948
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062948/BDB062948.sdf
Basic Properties
Compound ID
E3L062948
Internal ID
BDB062948
Molecular formula
C26H30ClN3O3
Molecular weight
467.997000
Exact mass
467.197569
XLogP
3.8188
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
FKSCOWJURPRAGR-JOCHJYFZSA-N
SMILES
CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)c1
Aliases
BDBM50607604 (preferred) 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide (source_name) BDBM50607604 (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:BDBM50607604 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607604 Open - 10.7270/Q27P93H2 PMID: 36302181
PubChem CID165416302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062948/BDB062948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062948/BDB062948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062948/BDB062948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062948/BDB062948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062948/BDB062948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50607604 IC50 10 nM Very high DOI: 10.7270/Q27P93H2
PMID: 36302181 		1