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US11020380, Example 394

E3L020914
Internal ID: BDB020914
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB020914/BDB020914.sdf
Basic Properties
Compound ID
E3L020914
Internal ID
BDB020914
Molecular formula
C21H16N2O2
Molecular weight
328.371000
Exact mass
328.121178
XLogP
4.3743
TPSA
48.0300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 2750.00000000 nM
1 activity record(s) imported
InChIKey
FVYKDNOAEDISTK-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ncc(-c3ccccc3)o2)c(-c2ccccc2)cc1=O
Aliases
BDBM499706 (preferred) US11020380, Example 394 (source_name) BDBM499706 (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:BDBM499706 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM499706 Open - 10.7270/Q2Z03C91
PubChem CID135355246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ncc(-c3ccccc3)o2)c(-c2ccccc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020914/BDB020914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020914/BDB020914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020914/BDB020914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020914/BDB020914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020914/BDB020914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM499706 IC50 2750 nM Low DOI: 10.7270/Q2Z03C91 1