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US11292791, Example 81

E3L024556
Internal ID: BDB024556
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024556/BDB024556.sdf
Basic Properties
Compound ID
E3L024556
Internal ID
BDB024556
Molecular formula
C27H32N4O2
Molecular weight
444.579000
Exact mass
444.252526
XLogP
4.6535
TPSA
59.3900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
JRPPNBRFAZANOS-SFHVURJKSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3C3CC4(CNC4)C3)c2CC[C@@H]1C
Aliases
BDBM546808 (preferred) US11292791, Example 81 (source_name) BDBM546808 (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:BDBM546808 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546808 Open - 10.7270/Q2MG7SQM
PubChem CID154593699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCc4ccccc4)n3C3CC4(CNC4)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024556/BDB024556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024556/BDB024556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024556/BDB024556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024556/BDB024556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024556/BDB024556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546808 IC50 55 nM High DOI: 10.7270/Q2MG7SQM 1