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US11292791, Example 291

E3L024761
Internal ID: BDB024761
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024761/BDB024761.sdf
Basic Properties
Compound ID
E3L024761
Internal ID
BDB024761
Molecular formula
C24H29N7O3
Molecular weight
463.542000
Exact mass
463.233188
XLogP
3.1608
TPSA
103.2400
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WIXVEHDMVXXIBA-KRWDZBQOSA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccno3)c2CC[C@@H]1C
Aliases
BDBM547018 (preferred) US11292791, Example 291 (source_name) BDBM547018 (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:BDBM547018 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547018 Open - 10.7270/Q2MG7SQM
PubChem CID138479423 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCc3ccno3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024761/BDB024761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024761/BDB024761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024761/BDB024761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024761/BDB024761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024761/BDB024761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM547018 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 1