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BDBM50549283

E3L060340
Internal ID: BDB060340
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060340/BDB060340.sdf
Basic Properties
Compound ID
E3L060340
Internal ID
BDB060340
Molecular formula
C19H19ClN4O
Molecular weight
354.841000
Exact mass
354.124739
XLogP
3.3494
TPSA
63.6300
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 432.00000000 nM
1 activity record(s) imported
InChIKey
FKBZKZYPVUMLNM-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCCC4)cc3)nn12
Aliases
BDBM50549283 (preferred) 5-Chloro-2-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549283 (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:BDBM50549283 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549283 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCCC4)cc3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060340/BDB060340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060340/BDB060340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060340/BDB060340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060340/BDB060340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060340/BDB060340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549283 IC50 432 nM Moderate DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1