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(2R)-2-methyl-9-(3-quinolyl)-

E3L016265
Internal ID: BDB016265
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016265/BDB016265.sdf
Basic Properties
Compound ID
E3L016265
Internal ID
BDB016265
Molecular formula
C19H16N2O2
Molecular weight
304.349000
Exact mass
304.121178
XLogP
4.0113
TPSA
51.2200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
NEUTUPZNZAVUIL-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3cnc4ccccc4c3)c2O1
Aliases
BDBM349340 (preferred) (2R)-2-methyl-9-(3-quinolyl)- (source_name) BDBM349340 (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:BDBM349340 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349340 Open - 10.7270/Q2GM89FR
PubChem CID121277994 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3cnc4ccccc4c3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016265/BDB016265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016265/BDB016265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016265/BDB016265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016265/BDB016265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016265/BDB016265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349340 IC50 197 nM Moderate DOI: 10.7270/Q2GM89FR 1