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BDBM50266292

E3L050359
Internal ID: BDB050359
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050359/BDB050359.sdf
Basic Properties
Compound ID
E3L050359
Internal ID
BDB050359
Molecular formula
C22H17N3O3
Molecular weight
371.396000
Exact mass
371.126991
XLogP
3.1392
TPSA
64.3100
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 324.00000000 nM
1 activity record(s) imported
InChIKey
WNTOXMAGPDYDCR-UHFFFAOYSA-N
SMILES
Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
Aliases
BDBM50266292 (preferred) 2-(1,3,6-Trimethyl-2-Oxidanylidene-Benzimidazol-5-Yl)benzo[de]isoquinoline-1,3-Dione (source_name) BDBM50266292 (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:BDBM50266292 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266292 Open - 10.1158/0008-5472.CAN-15-0236 PMID: 26552700
PubChem CID126961333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050359/BDB050359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050359/BDB050359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050359/BDB050359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050359/BDB050359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050359/BDB050359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50266292 IC50 324 nM Moderate DOI: 10.1158/0008-5472.CAN-15-0236
PMID: 26552700 		1