< Back to small molecule database

BDBM50629496

E3L064183
Internal ID: BDB064183
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB064183/BDB064183.sdf
Basic Properties
Compound ID
E3L064183
Internal ID
BDB064183
Molecular formula
C14H18N6
Molecular weight
270.340000
Exact mass
270.159295
XLogP
1.3332
TPSA
65.9700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
HLHBWHJEWQQFDV-UHFFFAOYSA-N
SMILES
Cc1ccc(Nc2ccc(N3CCNCC3)nn2)nc1
Aliases
BDBM50629496 (preferred) N-(5-methylpyridin-2-yl)-6-(piperazin-1-yl)pyridazin-3-amine (source_name) BDBM50629496 (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:BDBM50629496 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629496 Open - 10.1021/acsmedchemlett.3c00343 PMID: 37849548
PubChem CID76145106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Nc2ccc(N3CCNCC3)nn2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064183/BDB064183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064183/BDB064183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064183/BDB064183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064183/BDB064183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064183/BDB064183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50629496 IC50 30000 nM Low DOI: 10.1021/acsmedchemlett.3c00343
PMID: 37849548 		1