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US11292791, Example 344

E3L024814
Internal ID: BDB024814
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024814/BDB024814.sdf
Basic Properties
Compound ID
E3L024814
Internal ID
BDB024814
Molecular formula
C25H30N8O3
Molecular weight
490.568000
Exact mass
490.244087
XLogP
2.4329
TPSA
112.1000
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
OHCCCXHXAUBMMK-KRWDZBQOSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C
Aliases
BDBM547071 (preferred) US11292791, Example 344 (source_name) BDBM547071 (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:BDBM547071 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547071 Open - 10.7270/Q2MG7SQM
PubChem CID138479165 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)NCc3cnn(C)c3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024814/BDB024814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024814/BDB024814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024814/BDB024814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024814/BDB024814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024814/BDB024814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547071 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1