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US11292791, Example 302

E3L024772
Internal ID: BDB024772
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024772/BDB024772.sdf
Basic Properties
Compound ID
E3L024772
Internal ID
BDB024772
Molecular formula
C25H34N6O3
Molecular weight
466.586000
Exact mass
466.269239
XLogP
3.1037
TPSA
77.6500
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
UVEXYFDMZQPKMO-OALUTQOASA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C
Aliases
BDBM547029 (preferred) US11292791, Example 302 (source_name) BDBM547029 (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:BDBM547029 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547029 Open - 10.7270/Q2MG7SQM
PubChem CID138479681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024772/BDB024772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024772/BDB024772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024772/BDB024772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024772/BDB024772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024772/BDB024772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547029 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1