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US11247989, Example 154

E3L023978
Internal ID: BDB023978
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023978/BDB023978.sdf
Basic Properties
Compound ID
E3L023978
Internal ID
BDB023978
Molecular formula
C26H27N5O3
Molecular weight
457.534000
Exact mass
457.211390
XLogP
3.8265
TPSA
84.8900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 101.00000000 nM
1 activity record(s) imported
InChIKey
HGDGZZGHJNAZFY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccn4cc(-c5cccc(O)c5)nc34)nn2C2CCOCC2)C1
Aliases
BDBM537174 (preferred) US11247989, Example 154 (source_name) BDBM537174 (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:BDBM537174 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537174 Open - 10.7270/Q2X63R43
PubChem CID139382559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccn4cc(-c5cccc(O)c5)nc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023978/BDB023978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023978/BDB023978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023978/BDB023978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023978/BDB023978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023978/BDB023978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537174 IC50 101 nM Moderate DOI: 10.7270/Q2X63R43 1