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BDBM50453980

E3L056895
Internal ID: BDB056895
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB056895/BDB056895.sdf
Basic Properties
Compound ID
E3L056895
Internal ID
BDB056895
Molecular formula
C23H26N4O3
Molecular weight
406.486000
Exact mass
406.200491
XLogP
3.3630
TPSA
69.4800
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
XGLAIMCDIMBGPK-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc12
Aliases
BDBM50453980 (preferred) 1-[3-(5-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50453980 (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:BDBM50453980 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453980 Open - 10.7270/Q2X63R43; 10.1016/j.bmcl.2017.11.025 PMID: 29169673
PubChem CID132186773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056895/BDB056895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056895/BDB056895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056895/BDB056895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056895/BDB056895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056895/BDB056895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453980 IC50 27 nM High DOI: 10.1016/j.bmcl.2017.11.025
PMID: 29169673 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50453980 IC50 27 nM High DOI: 10.7270/Q2X63R43 1