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Ep300/CREBBP-IN-8

E3L063322
Internal ID: BDB063322
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063322/BDB063322.sdf
Basic Properties
Compound ID
E3L063322
Internal ID
BDB063322
Molecular formula
C25H27F2N5O3
Molecular weight
483.519000
Exact mass
483.208196
XLogP
3.8852
TPSA
100.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
IQSXIRMYLOUTLS-OXQOHEQNSA-N
SMILES
COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F
Aliases
BDBM50616187 (preferred) Ep300/CREBBP-IN-8 (source_name) BDBM50616187 (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:BDBM50616187 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616187 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID142503978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063322/BDB063322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063322/BDB063322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063322/BDB063322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063322/BDB063322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063322/BDB063322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616187 IC50 16 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616187 IC50 14 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1