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BDBM50549291

E3L060348
Internal ID: BDB060348
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060348/BDB060348.sdf
Basic Properties
Compound ID
E3L060348
Internal ID
BDB060348
Molecular formula
C20H18ClFN4O3
Molecular weight
416.840000
Exact mass
416.105146
XLogP
2.7536
TPSA
89.9300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 661.00000000 nM
1 activity record(s) imported
InChIKey
CHJDNSMGJXGZKN-UHFFFAOYSA-N
SMILES
COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)c(F)c2)C1
Aliases
BDBM50549291 (preferred) 5-Chloro-2-[2-fluoro-4-(3-methoxypyrrolidine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549291 (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:BDBM50549291 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549291 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID162658718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)c(F)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060348/BDB060348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060348/BDB060348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060348/BDB060348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060348/BDB060348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060348/BDB060348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549291 IC50 661 nM Moderate DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1