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(2R)-2,9-dimethyl-3,5-

E3L016247
Internal ID: BDB016247
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016247/BDB016247.sdf
Basic Properties
Compound ID
E3L016247
Internal ID
BDB016247
Molecular formula
C11H13NO2
Molecular weight
191.230000
Exact mass
191.094629
XLogP
2.1045
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 2365.00000000 nM
1 activity record(s) imported
InChIKey
RYNMPTOQPJHQKZ-MRVPVSSYSA-N
SMILES
Cc1cccc2c1O[C@H](C)CC(=O)N2
Aliases
BDBM349319 (preferred) (2R)-2,9-dimethyl-3,5- (source_name) BDBM349319 (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:BDBM349319 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349319 Open - 10.7270/Q2GM89FR
PubChem CID94975677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c1O[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016247/BDB016247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016247/BDB016247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016247/BDB016247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016247/BDB016247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016247/BDB016247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349319 IC50 2365 nM Low DOI: 10.7270/Q2GM89FR 1