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(2R-2-methyl-8-[(1R)-1-

E3L016239
Internal ID: BDB016239
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016239/BDB016239.sdf
Basic Properties
Compound ID
E3L016239
Internal ID
BDB016239
Molecular formula
C18H19NO3
Molecular weight
297.354000
Exact mass
297.136493
XLogP
3.9361
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 398.00000000 nM
1 activity record(s) imported
InChIKey
PLRQHMFRIHVCMH-CHWSQXEVSA-N
SMILES
C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2O1
Aliases
BDBM349310 (preferred) (2R-2-methyl-8-[(1R)-1- (source_name) BDBM349310 (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:BDBM349310 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349310 Open - 10.7270/Q2GM89FR
PubChem CID121278049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016239/BDB016239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016239/BDB016239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016239/BDB016239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016239/BDB016239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016239/BDB016239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349310 IC50 398 nM Moderate DOI: 10.7270/Q2GM89FR 1