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2-methyl-N-(3-oxazol-5-

E3L016222
Internal ID: BDB016222
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016222/BDB016222.sdf
Basic Properties
Compound ID
E3L016222
Internal ID
BDB016222
Molecular formula
C20H17N3O4
Molecular weight
363.373000
Exact mass
363.121906
XLogP
3.7034
TPSA
93.4600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
YGQOUIAVCOHNRD-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3cccc(-c4cnco4)c3)c2O1
Aliases
BDBM349292 (preferred) 2-methyl-N-(3-oxazol-5- (source_name) BDBM349292 (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:BDBM349292 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349292 Open - 10.7270/Q2GM89FR
PubChem CID121278105 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)Nc3cccc(-c4cnco4)c3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016222/BDB016222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016222/BDB016222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016222/BDB016222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016222/BDB016222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016222/BDB016222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349292 IC50 100 nM High DOI: 10.7270/Q2GM89FR 1