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US11292791, Example 267

E3L024741
Internal ID: BDB024741
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB024741/BDB024741.sdf
Basic Properties
Compound ID
E3L024741
Internal ID
BDB024741
Molecular formula
C23H29N5O4S
Molecular weight
471.583000
Exact mass
471.194025
XLogP
3.1327
TPSA
99.3200
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
VEUBMEPFTHJKFS-DLBZAZTESA-N
SMILES
COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3[C@@H]3CCCS(=O)(=O)C3)c2CC[C@@H]1C
Aliases
BDBM546994 (preferred) US11292791, Example 267 (source_name) BDBM546994 (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:BDBM546994 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM546994 Open - 10.7270/Q2MG7SQM
PubChem CID164514164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3[C@@H]3CCCS(=O)(=O)C3)c2CC[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024741/BDB024741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024741/BDB024741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024741/BDB024741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024741/BDB024741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024741/BDB024741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM546994 IC50 550 nM Moderate DOI: 10.7270/Q2MG7SQM 2 source records