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US11247989, Example 153

E3L023977
Internal ID: BDB023977
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023977/BDB023977.sdf
Basic Properties
Compound ID
E3L023977
Internal ID
BDB023977
Molecular formula
C28H28N6O2
Molecular weight
480.572000
Exact mass
480.227374
XLogP
4.6022
TPSA
80.4500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
36 / 7
Activity summary
IC50 unknown 96.00000000 nM
1 activity record(s) imported
InChIKey
VNFWPEZWQLLSJE-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccn4cc(-c5c[nH]c6ccccc56)nc34)nn2C2CCOCC2)C1
Aliases
BDBM537173 (preferred) US11247989, Example 153 (source_name) BDBM537173 (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:BDBM537173 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537173 Open - 10.7270/Q2X63R43
PubChem CID132187015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccn4cc(-c5c[nH]c6ccccc56)nc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023977/BDB023977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023977/BDB023977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023977/BDB023977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023977/BDB023977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023977/BDB023977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537173 IC50 96 nM High DOI: 10.7270/Q2X63R43 1