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(4R)-4-methyl-6-[1-(oxetan-3-

E3L016301
Internal ID: BDB016301
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016301/BDB016301.sdf
Basic Properties
Compound ID
E3L016301
Internal ID
BDB016301
Molecular formula
C16H18N4O2
Molecular weight
298.346000
Exact mass
298.142976
XLogP
2.2640
TPSA
68.1800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 758.00000000 nM
1 activity record(s) imported
InChIKey
OFUPXUZVOKJAOP-SNVBAGLBSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C4COC4)c3)c2N1
Aliases
BDBM349378 (preferred) (4R)-4-methyl-6-[1-(oxetan-3- (source_name) BDBM349378 (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:BDBM349378 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349378 Open - 10.7270/Q2GM89FR
PubChem CID121277952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C4COC4)c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016301/BDB016301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016301/BDB016301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016301/BDB016301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016301/BDB016301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016301/BDB016301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349378 IC50 758 nM Moderate DOI: 10.7270/Q2GM89FR 1