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4-methyl-2-oxo-N-(2-

E3L016334
Internal ID: BDB016334
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016334/BDB016334.sdf
Basic Properties
Compound ID
E3L016334
Internal ID
BDB016334
Molecular formula
C23H21N3O3
Molecular weight
387.439000
Exact mass
387.158292
XLogP
4.8738
TPSA
79.4600
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 369.00000000 nM
1 activity record(s) imported
InChIKey
ZXRQYNVUIFKZIJ-UHFFFAOYSA-N
SMILES
CC1CC(=O)Nc2cccc(C(=O)Nc3ccccc3Oc3ccccc3)c2N1
Aliases
BDBM349412 (preferred) 4-methyl-2-oxo-N-(2- (source_name) BDBM349412 (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:BDBM349412 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349412 Open - 10.7270/Q2GM89FR
PubChem CID121278213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(=O)Nc2cccc(C(=O)Nc3ccccc3Oc3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016334/BDB016334.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016334/BDB016334.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016334/BDB016334.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016334/BDB016334.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016334/BDB016334.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349412 IC50 369 nM Moderate DOI: 10.7270/Q2GM89FR 1