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(2R)-8-isobutoxy-2-methyl-

E3L016236
Internal ID: BDB016236
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016236/BDB016236.sdf
Basic Properties
Compound ID
E3L016236
Internal ID
BDB016236
Molecular formula
C14H19NO3
Molecular weight
249.310000
Exact mass
249.136493
XLogP
2.8309
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 538.00000000 nM
1 activity record(s) imported
InChIKey
IJIRWLCAGWNHBJ-SNVBAGLBSA-N
SMILES
CC(C)COc1ccc2c(c1)O[C@H](C)CC(=O)N2
Aliases
BDBM349306 (preferred) (2R)-8-isobutoxy-2-methyl- (source_name) BDBM349306 (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:BDBM349306 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349306 Open - 10.7270/Q2GM89FR
PubChem CID121278045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COc1ccc2c(c1)O[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016236/BDB016236.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016236/BDB016236.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016236/BDB016236.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016236/BDB016236.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016236/BDB016236.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349306 IC50 538 nM Moderate DOI: 10.7270/Q2GM89FR 1