< Back to small molecule database

BDBM50649795

E3L065279
Internal ID: BDB065279
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065279/BDB065279.sdf
Basic Properties
Compound ID
E3L065279
Internal ID
BDB065279
Molecular formula
C27H25F3N4O3
Molecular weight
510.516000
Exact mass
510.187875
XLogP
5.7539
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
LTWLWMYSVOTFLY-URXFXBBRSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1
Aliases
BDBM50649795 (preferred) (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (source_name) BDBM50649795 (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:BDBM50649795 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649795 Open - 10.7270/Q2X3535D PMID: 39356741
PubChem CID177380233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065279/BDB065279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065279/BDB065279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065279/BDB065279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065279/BDB065279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065279/BDB065279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50649795 IC50 3.3 nM Very high DOI: 10.7270/Q2X3535D
PMID: 39356741 		1