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US10206931, Example 138

E3L016255
Internal ID: BDB016255
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016255/BDB016255.sdf
Basic Properties
Compound ID
E3L016255
Internal ID
BDB016255
Molecular formula
C18H21NO2
Molecular weight
283.371000
Exact mass
283.157229
XLogP
3.7279
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1510.00000000 nM
1 activity record(s) imported
InChIKey
USPOLHPYKJWKTO-CYBMUJFWSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2O1
Aliases
BDBM349330 (preferred) US10206931, Example 138 (source_name) BDBM349330 (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:BDBM349330 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349330 Open - 10.7270/Q2GM89FR
PubChem CID121277654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C#CC3CCCCC3)c2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016255/BDB016255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016255/BDB016255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016255/BDB016255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016255/BDB016255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016255/BDB016255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349330 IC50 1510 nM Low DOI: 10.7270/Q2GM89FR 1