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BDBM50549296

E3L060353
Internal ID: BDB060353
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060353/BDB060353.sdf
Basic Properties
Compound ID
E3L060353
Internal ID
BDB060353
Molecular formula
C23H21ClFN5O3
Molecular weight
469.904000
Exact mass
469.131695
XLogP
2.5871
TPSA
101.0100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 219.00000000 nM
1 activity record(s) imported
InChIKey
MEQMFJBVIPUYPA-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3F)nn12
Aliases
BDBM50549296 (preferred) 5-Chloro-2-[4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-fluorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549296 (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:BDBM50549296 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549296 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCN(C(=O)C5CC5)CC4)cc3F)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060353/BDB060353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060353/BDB060353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060353/BDB060353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060353/BDB060353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060353/BDB060353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549296 IC50 219 nM Moderate DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1