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BDBM667882

E3L033626
Internal ID: BDB033626
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033626/BDB033626.sdf
Basic Properties
Compound ID
E3L033626
Internal ID
BDB033626
Molecular formula
C25H24F4N4O5
Molecular weight
536.482000
Exact mass
536.168283
XLogP
3.6769
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
VRVJKILQRBSEAG-UUTCKOJZSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(F)(F)F)C1=O
Aliases
BDBM667882 (preferred) BDBM667882 (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:BDBM667882 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667882 Open - 10.7270/Q222302Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033626/BDB033626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033626/BDB033626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033626/BDB033626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033626/BDB033626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033626/BDB033626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667882 IC50 250 nM Moderate DOI: 10.7270/Q222302Z 1