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BDBM50549286

E3L060343
Internal ID: BDB060343
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060343/BDB060343.sdf
Basic Properties
Compound ID
E3L060343
Internal ID
BDB060343
Molecular formula
C22H24ClN5O
Molecular weight
409.921000
Exact mass
409.166938
XLogP
3.0336
TPSA
66.8700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 1083.00000000 nM
1 activity record(s) imported
InChIKey
MZCKCDMDQWJOCV-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)nn12
Aliases
BDBM50549286 (preferred) 5-Chloro-2-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549286 (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:BDBM50549286 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549286 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412267 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060343/BDB060343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060343/BDB060343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060343/BDB060343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060343/BDB060343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060343/BDB060343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549286 IC50 1083 nM Low DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1