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BDBM534732

E3L023418
Internal ID: BDB023418
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023418/BDB023418.sdf
Basic Properties
Compound ID
E3L023418
Internal ID
BDB023418
Molecular formula
C20H17F3N4O2
Molecular weight
402.376000
Exact mass
402.130360
XLogP
4.5396
TPSA
93.1800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 2730.00000000 nM
1 activity record(s) imported
InChIKey
GDAPRJIQFUCFNY-CMDGGOBGSA-N
SMILES
Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2nc(C(F)(F)F)co2)c1
Aliases
BDBM534732 (preferred) (E)-N-(2-aminophenyl)-3-[3-[[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]methyl]phenyl]prop-2-enamide (source_name) BDBM534732 (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:BDBM534732 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534732 Open - 10.7270/Q232003K
PubChem CID139368326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2nc(C(F)(F)F)co2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023418/BDB023418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023418/BDB023418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023418/BDB023418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023418/BDB023418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023418/BDB023418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534732 IC50 2730 nM Low DOI: 10.7270/Q232003K 1