< Back to small molecule database

BDBM50007582

E3L043455
Internal ID: BDB043455
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043455/BDB043455.sdf
Basic Properties
Compound ID
E3L043455
Internal ID
BDB043455
Molecular formula
C14H15N5O
Molecular weight
269.308000
Exact mass
269.127660
XLogP
1.7929
TPSA
75.3400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
IRYZTIMDNVDWKI-UHFFFAOYSA-N
SMILES
Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
Aliases
BDBM50007582 (preferred) 4-{2-[(6-Methyl[1,2,4]triazolo[4,3-B]pyridazin-8-Yl)amino]ethyl}phenol (source_name) BDBM50007582 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50007582 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50007582 Open - 10.1021/jm401356t; 10.7270/Q27H1PK7 PMID: 24527792; 35306814
PubChem CID86276157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043455/BDB043455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043455/BDB043455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043455/BDB043455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043455/BDB043455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043455/BDB043455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50007582 IC50 >10000 nM Low DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50007582 IC50 >10000 nM Low DOI: 10.1021/jm401356t
PMID: 24527792 		1