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(2R)-2-methyl-8-(4-

E3L016237
Internal ID: BDB016237
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016237/BDB016237.sdf
Basic Properties
Compound ID
E3L016237
Internal ID
BDB016237
Molecular formula
C16H16N2O3
Molecular weight
284.315000
Exact mass
284.116092
XLogP
2.7701
TPSA
60.4500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 528.00000000 nM
1 activity record(s) imported
InChIKey
NOYHBRVXWFLZQP-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2ccc(OCc3ccncc3)cc2O1
Aliases
BDBM349308 (preferred) (2R)-2-methyl-8-(4- (source_name) BDBM349308 (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:BDBM349308 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349308 Open - 10.7270/Q2GM89FR
PubChem CID121278046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2ccc(OCc3ccncc3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016237/BDB016237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016237/BDB016237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016237/BDB016237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016237/BDB016237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016237/BDB016237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349308 IC50 528 nM Moderate DOI: 10.7270/Q2GM89FR 1