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BDBM50353588

E3L053790
Internal ID: BDB053790
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB053790/BDB053790.sdf
Basic Properties
Compound ID
E3L053790
Internal ID
BDB053790
Molecular formula
C14H15N3O2
Molecular weight
257.293000
Exact mass
257.116427
XLogP
2.9357
TPSA
58.3700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
DRKGLYHLBGWKHL-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2
Aliases
BDBM50353588 (preferred) 6-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-methyl-1,2,3,4-tetrahydroquinazolin-2-one (source_name) BDBM50353588 (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:BDBM50353588 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353588 Open - 10.1021/jm200640v PMID: 21851057
PubChem CID39791103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053790/BDB053790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053790/BDB053790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053790/BDB053790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053790/BDB053790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053790/BDB053790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50353588 IC50 3400 nM Low DOI: 10.1021/jm200640v
PMID: 21851057 		1