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BDBM50573195

E3L061059
Internal ID: BDB061059
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061059/BDB061059.sdf
Basic Properties
Compound ID
E3L061059
Internal ID
BDB061059
Molecular formula
C12H13ClN4O
Molecular weight
264.716000
Exact mass
264.077789
XLogP
1.6360
TPSA
72.9400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
MUOCLSZCFKMSLC-UHFFFAOYSA-N
SMILES
Cn1ncc(Nc2cccc(CN)c2)c(Cl)c1=O
Aliases
BDBM50573195 (preferred) 5-[3-(Aminomethyl)anilino]-4-chloro-2-methylpyridazin-3-one (source_name) BDBM50573195 (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:BDBM50573195 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573195 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID164610239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Nc2cccc(CN)c2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061059/BDB061059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061059/BDB061059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061059/BDB061059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061059/BDB061059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061059/BDB061059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573195 IC50 800 nM Moderate DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1