< Back to small molecule database

BDBM50549281

E3L060338
Internal ID: BDB060338
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060338/BDB060338.sdf
Basic Properties
Compound ID
E3L060338
Internal ID
BDB060338
Molecular formula
C16H15ClN4O
Molecular weight
314.776000
Exact mass
314.093439
XLogP
2.4730
TPSA
72.4200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 249.00000000 nM
1 activity record(s) imported
InChIKey
QKOIUSOQBDODLC-UHFFFAOYSA-N
SMILES
CNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1
Aliases
BDBM50549281 (preferred) 5-Chloro-2-[4-(methylaminomethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549281 (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:BDBM50549281 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549281 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-c2ccc3c(Cl)cc(C(N)=O)n3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060338/BDB060338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060338/BDB060338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060338/BDB060338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060338/BDB060338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060338/BDB060338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549281 IC50 249 nM Moderate DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1