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(2R)-9-(5-methoxy-1-methyl-

E3L016278
Internal ID: BDB016278
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016278/BDB016278.sdf
Basic Properties
Compound ID
E3L016278
Internal ID
BDB016278
Molecular formula
C20H20N2O3
Molecular weight
336.391000
Exact mass
336.147393
XLogP
3.9634
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 161.00000000 nM
1 activity record(s) imported
InChIKey
SKSOUXHUSZWKER-GFCCVEGCSA-N
SMILES
COc1ccc2c(c1)cc(-c1cccc3c1O[C@H](C)CC(=O)N3)n2C
Aliases
BDBM349353 (preferred) (2R)-9-(5-methoxy-1-methyl- (source_name) BDBM349353 (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:BDBM349353 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349353 Open - 10.7270/Q2GM89FR
PubChem CID121277988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)cc(-c1cccc3c1O[C@H](C)CC(=O)N3)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016278/BDB016278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016278/BDB016278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016278/BDB016278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016278/BDB016278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016278/BDB016278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349353 IC50 161 nM Moderate DOI: 10.7270/Q2GM89FR 1