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BDBM50616186

E3L063321
Internal ID: BDB063321
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063321/BDB063321.sdf
Basic Properties
Compound ID
E3L063321
Internal ID
BDB063321
Molecular formula
C25H28FN5O3
Molecular weight
465.529000
Exact mass
465.217618
XLogP
3.6020
TPSA
100.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
YVOJLAOIQUZUQF-OXQOHEQNSA-N
SMILES
COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CC(C)(C)C2)cc1
Aliases
BDBM50616186 (preferred) (2R,4R)-4-fluoro-1-[1-(4-methoxyphenyl)-3,3-dimethylcyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50616186 (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:BDBM50616186 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616186 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID146500378 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(C)(C)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063321/BDB063321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063321/BDB063321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063321/BDB063321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063321/BDB063321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063321/BDB063321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616186 IC50 48 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616186 IC50 53 nM High DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1