< Back to small molecule database

Ep300/CREBBP-IN-4

E3L063319
Internal ID: BDB063319
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063319/BDB063319.sdf
Basic Properties
Compound ID
E3L063319
Internal ID
BDB063319
Molecular formula
C23H22F3N5O3
Molecular weight
473.455000
Exact mass
473.167474
XLogP
3.2111
TPSA
100.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
TURGXTFEXLEVEN-RDTXWAMCSA-N
SMILES
COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(F)(F)C2)cc1
Aliases
BDBM50616184 (preferred) Ep300/CREBBP-IN-4 (source_name) BDBM50616184 (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:BDBM50616184 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616184 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID142504195 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)CC(F)(F)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063319/BDB063319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063319/BDB063319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063319/BDB063319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063319/BDB063319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063319/BDB063319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616184 IC50 20 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616184 IC50 24 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1