< Back to small molecule database

BDBM50573199

E3L061063
Internal ID: BDB061063
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061063/BDB061063.sdf
Basic Properties
Compound ID
E3L061063
Internal ID
BDB061063
Molecular formula
C9H15ClN4O
Molecular weight
230.699000
Exact mass
230.093439
XLogP
0.4072
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
15 / 1
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
JSBHUJOPBRSVAM-UHFFFAOYSA-N
SMILES
CN(C)CCNc1c(Cl)cnn(C)c1=O
Aliases
BDBM50573199 (preferred) 5-Chloro-4-[2-(dimethylamino)ethylamino]-2-methylpyridazin-3-one (source_name) BDBM50573199 (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:BDBM50573199 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573199 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164610534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNc1c(Cl)cnn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061063/BDB061063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061063/BDB061063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061063/BDB061063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061063/BDB061063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061063/BDB061063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573199 IC50 10000 nM Low DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1