< Back to small molecule database

BDBM537158

E3L023964
Internal ID: BDB023964
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB023964/BDB023964.sdf
Basic Properties
Compound ID
E3L023964
Internal ID
BDB023964
Molecular formula
C22H24N4O3
Molecular weight
392.459000
Exact mass
392.184841
XLogP
2.6477
TPSA
80.2200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 132.00000000 nM
1 activity record(s) imported
InChIKey
LGWJICUYOMBLME-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4c(=O)[nH]ccc34)nn2C2CCOCC2)C1
Aliases
BDBM537158 (preferred) 5-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2H-isoquinolin-1-one (source_name) BDBM537158 (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:BDBM537158 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM537158 Open - 10.7270/Q2X63R43
PubChem CID132186744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4c(=O)[nH]ccc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023964/BDB023964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023964/BDB023964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023964/BDB023964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023964/BDB023964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023964/BDB023964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM537158 IC50 132 nM Moderate DOI: 10.7270/Q2X63R43 1