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US10206931, Example 118

E3L016240
Internal ID: BDB016240
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016240/BDB016240.sdf
Basic Properties
Compound ID
E3L016240
Internal ID
BDB016240
Molecular formula
C17H23NO3
Molecular weight
289.375000
Exact mass
289.167794
XLogP
3.7552
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 647.00000000 nM
1 activity record(s) imported
InChIKey
JACUCLSNYFEULS-GFCCVEGCSA-N
SMILES
C[C@@H]1CC(=O)Nc2ccc(OCC3CCCCC3)cc2O1
Aliases
BDBM349311 (preferred) US10206931, Example 118 (source_name) BDBM349311 (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:BDBM349311 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349311 Open - 10.7270/Q2GM89FR
PubChem CID121277910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2ccc(OCC3CCCCC3)cc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016240/BDB016240.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016240/BDB016240.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016240/BDB016240.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016240/BDB016240.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016240/BDB016240.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349311 IC50 647 nM Moderate DOI: 10.7270/Q2GM89FR 1