< Back to small molecule database

BDBM50183448

E3L047769
Internal ID: BDB047769
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047769/BDB047769.sdf
Basic Properties
Compound ID
E3L047769
Internal ID
BDB047769
Molecular formula
C20H23N3O3
Molecular weight
353.422000
Exact mass
353.173942
XLogP
2.6793
TPSA
56.5900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
RBUYFHLQNPJMQM-UHFFFAOYSA-N
SMILES
COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
Aliases
BDBM50183448 (preferred) 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One (source_name) BDBM50183448 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50183448 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50183448 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50183448 Open - 10.7270/Q2PR81RQ PMID: 27376689
PubChem CID118796358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047769/BDB047769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047769/BDB047769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047769/BDB047769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047769/BDB047769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047769/BDB047769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50183448 Kd 1000 nM Moderate DOI: 10.7270/Q2PR81RQ
PMID: 27376689 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50183448 Kd 100 nM High DOI: 10.7270/Q2PR81RQ
PMID: 27376689 		1