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BDBM50453951

E3L056866
Internal ID: BDB056866
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056866/BDB056866.sdf
Basic Properties
Compound ID
E3L056866
Internal ID
BDB056866
Molecular formula
C22H26N4O3
Molecular weight
394.475000
Exact mass
394.200491
XLogP
1.9785
TPSA
76.4600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 81.00000000 nM
2 activity record(s) imported
InChIKey
VHDHDYHHHUDYMV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4c3CC(=O)NC4)nn2C2CCOCC2)C1
Aliases
BDBM50453951 (preferred) 5-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,4-dihydro-1H-isoquinolin-3-one (source_name) BDBM50453951 (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:BDBM50453951 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453951 Open - 10.7270/Q2X63R43; 10.1016/j.bmcl.2017.11.025 PMID: 29169673
PubChem CID139382567 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4c3CC(=O)NC4)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056866/BDB056866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056866/BDB056866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056866/BDB056866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056866/BDB056866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056866/BDB056866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453951 IC50 81 nM High DOI: 10.7270/Q2X63R43 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453951 IC50 81 nM High DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1