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2-methyl-4-oxo-N-

E3L016220
Internal ID: BDB016220
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016220/BDB016220.sdf
Basic Properties
Compound ID
E3L016220
Internal ID
BDB016220
Molecular formula
C17H16N2O3
Molecular weight
296.326000
Exact mass
296.116092
XLogP
3.0484
TPSA
67.4300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 506.00000000 nM
1 activity record(s) imported
InChIKey
BJIRPCHZVXAWDW-NSHDSACASA-N
SMILES
C[C@H]1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1
Aliases
BDBM349290 (preferred) 2-methyl-4-oxo-N- (source_name) BDBM349290 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM349290 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349290 Open - 10.7270/Q2GM89FR
PubChem CID121278040 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016220/BDB016220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016220/BDB016220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016220/BDB016220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016220/BDB016220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016220/BDB016220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349290 IC50 506 nM Moderate DOI: 10.7270/Q2GM89FR 1