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US11292791, Example 357

E3L024827
Internal ID: BDB024827
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024827/BDB024827.sdf
Basic Properties
Compound ID
E3L024827
Internal ID
BDB024827
Molecular formula
C26H34N6O4
Molecular weight
494.596000
Exact mass
494.264154
XLogP
2.9258
TPSA
103.5100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
VOVBYSHOEACMCO-SFHVURJKSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCC3CCOCC3)c2CC[C@@H]1C
Aliases
BDBM547084 (preferred) US11292791, Example 357 (source_name) BDBM547084 (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:BDBM547084 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547084 Open - 10.7270/Q2MG7SQM
PubChem CID138479435 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)NCC3CCOCC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024827/BDB024827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024827/BDB024827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024827/BDB024827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024827/BDB024827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024827/BDB024827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547084 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1