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BDBM534770

E3L023426
Internal ID: BDB023426
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023426/BDB023426.sdf
Basic Properties
Compound ID
E3L023426
Internal ID
BDB023426
Molecular formula
C23H27F3N4O5
Molecular weight
496.486000
Exact mass
496.193355
XLogP
4.0721
TPSA
131.7800
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
AALOZFRGYDOUMN-UHFFFAOYSA-N
SMILES
COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(OCC(F)(F)F)c1
Aliases
BDBM534770 (preferred) methyl N-[7-(2-aminoanilino)-1,7-dioxo-1-[3-(2,2,2-trifluoroethoxy)anilino]heptan-2-yl]carbamate (source_name) BDBM534770 (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:BDBM534770 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534770 Open - 10.7270/Q232003K
PubChem CID139377862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1cccc(OCC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023426/BDB023426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023426/BDB023426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023426/BDB023426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023426/BDB023426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023426/BDB023426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534770 IC50 1200 nM Low DOI: 10.7270/Q232003K 1