< Back to small molecule database

5-(Azepan-3-ylamino)-4-chloro-2-methylpyridazin-3-one

E3L061050
Internal ID: BDB061050
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB061050/BDB061050.sdf
Basic Properties
Compound ID
E3L061050
Internal ID
BDB061050
Molecular formula
C11H17ClN4O
Molecular weight
256.737000
Exact mass
256.109089
XLogP
0.9877
TPSA
58.9500
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 7700.00000000 nM
1 activity record(s) imported
InChIKey
JETPXULQEWGANS-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCCNC2)c(Cl)c1=O
Aliases
BDBM50573186 (preferred) 5-(Azepan-3-ylamino)-4-chloro-2-methylpyridazin-3-one (source_name) BDBM50573186 (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:BDBM50573186 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50573186 Open - 10.1021/acs.jmedchem.1c01294 PMID: 34515477
PubChem CID113585522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCCNC2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061050/BDB061050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061050/BDB061050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061050/BDB061050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061050/BDB061050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061050/BDB061050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50573186 IC50 7700 nM Low DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1