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BDBM50629492

E3L064179
Internal ID: BDB064179
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064179/BDB064179.sdf
Basic Properties
Compound ID
E3L064179
Internal ID
BDB064179
Molecular formula
C17H21N5O
Molecular weight
311.389000
Exact mass
311.174610
XLogP
2.1971
TPSA
61.3600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1200000.00000000 nM
1 activity record(s) imported
InChIKey
CRSZQACQJBWSQK-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc(Nc3ccc(C)cc3)nn2)CC1
Aliases
BDBM50629492 (preferred) 1-(4-(6-(p-Tolylamino)pyridazin-3-yl)piperazin-1-yl)ethanone (source_name) BDBM50629492 (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:BDBM50629492 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629492 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID49671307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(Nc3ccc(C)cc3)nn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064179/BDB064179.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064179/BDB064179.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064179/BDB064179.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064179/BDB064179.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064179/BDB064179.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629492 IC50 1200000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1