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BDBM667878

E3L033625
Internal ID: BDB033625
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033625/BDB033625.sdf
Basic Properties
Compound ID
E3L033625
Internal ID
BDB033625
Molecular formula
C27H25F4N5O3
Molecular weight
543.521000
Exact mass
543.189353
XLogP
3.8991
TPSA
87.5400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
IBWWGICKBQHEBM-TZHIXCAUSA-N
SMILES
CC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(C)c4)ccc32)C1=O)C(F)(F)F
Aliases
BDBM667878 (preferred) BDBM667878 (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:BDBM667878 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667878 Open - 10.7270/Q222302Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N(Cc1ccc(F)cc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(-c4cnn(C)c4)ccc32)C1=O)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033625/BDB033625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033625/BDB033625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033625/BDB033625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033625/BDB033625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033625/BDB033625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667878 IC50 70 nM High DOI: 10.7270/Q222302Z 1