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US10206931, Example 227

E3L016341
Internal ID: BDB016341
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016341/BDB016341.sdf
Basic Properties
Compound ID
E3L016341
Internal ID
BDB016341
Molecular formula
C23H22N2O2
Molecular weight
358.441000
Exact mass
358.168128
XLogP
5.0752
TPSA
50.3600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 224.00000000 nM
1 activity record(s) imported
InChIKey
IYMUPRVXTORFDC-MRXNPFEDSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccccc3OCc3ccccc3)c2N1
Aliases
BDBM349419 (preferred) US10206931, Example 227 (source_name) BDBM349419 (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:BDBM349419 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349419 Open - 10.7270/Q2GM89FR
PubChem CID121278135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccccc3OCc3ccccc3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016341/BDB016341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016341/BDB016341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016341/BDB016341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016341/BDB016341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016341/BDB016341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349419 IC50 224 nM Moderate DOI: 10.7270/Q2GM89FR 1