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US11292791, Example 351

E3L024821
Internal ID: BDB024821
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024821/BDB024821.sdf
Basic Properties
Compound ID
E3L024821
Internal ID
BDB024821
Molecular formula
C25H33N7O4
Molecular weight
495.584000
Exact mass
495.259403
XLogP
1.9296
TPSA
105.8000
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DFCXXDQKEOPYHG-KRWDZBQOSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)CC(=O)N(C)C)c2CC[C@@H]1C
Aliases
BDBM547078 (preferred) US11292791, Example 351 (source_name) BDBM547078 (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:BDBM547078 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547078 Open - 10.7270/Q2MG7SQM
PubChem CID138479275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)CC(=O)N(C)C)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024821/BDB024821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024821/BDB024821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024821/BDB024821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024821/BDB024821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024821/BDB024821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547078 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1