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BDBM50573191

E3L061055
Internal ID: BDB061055
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061055/BDB061055.sdf
Basic Properties
Compound ID
E3L061055
Internal ID
BDB061055
Molecular formula
C14H17ClN4O
Molecular weight
292.770000
Exact mass
292.109089
XLogP
2.2389
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
NERLHNQOXJXDPS-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
Aliases
BDBM50573191 (preferred) 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one (source_name) BDBM50573191 (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:BDBM50573191 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573191 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164621108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061055/BDB061055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061055/BDB061055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061055/BDB061055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061055/BDB061055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061055/BDB061055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573191 IC50 310 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1