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BDBM50430837

E3L055839
Internal ID: BDB055839
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB055839/BDB055839.sdf
Basic Properties
Compound ID
E3L055839
Internal ID
BDB055839
Molecular formula
C18H17NO3
Molecular weight
295.338000
Exact mass
295.120843
XLogP
3.7457
TPSA
66.4900
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 771.00000000 nM
1 activity record(s) imported
InChIKey
FEQUIPXIENTMJN-SFHVURJKSA-N
SMILES
Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1
Aliases
BDBM50430837 (preferred) 3-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-5-[(S)-Hydroxy(Phenyl)methyl]phenol (source_name) BDBM50430837 (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:BDBM50430837 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50430837 Open - 10.1021/jm301588r PMID: 23517011
PubChem CID70699441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1cc(O)cc([C@@H](O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055839/BDB055839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055839/BDB055839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055839/BDB055839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055839/BDB055839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055839/BDB055839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50430837 IC50 771 nM Moderate DOI: 10.1021/jm301588r
PMID: 23517011 		1