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BDBM50573196

E3L061060
Internal ID: BDB061060
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061060/BDB061060.sdf
Basic Properties
Compound ID
E3L061060
Internal ID
BDB061060
Molecular formula
C14H15ClN4O2
Molecular weight
306.753000
Exact mass
306.088353
XLogP
1.8134
TPSA
76.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 970.00000000 nM
1 activity record(s) imported
InChIKey
AOJUBDPMUVUQJE-UHFFFAOYSA-N
SMILES
CC(=O)NCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
Aliases
BDBM50573196 (preferred) N-[[4-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]phenyl]methyl]acetamide (source_name) BDBM50573196 (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:BDBM50573196 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573196 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164629145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061060/BDB061060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061060/BDB061060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061060/BDB061060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061060/BDB061060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061060/BDB061060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573196 IC50 970 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1