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BDBM50549293

E3L060350
Internal ID: BDB060350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060350/BDB060350.sdf
Basic Properties
Compound ID
E3L060350
Internal ID
BDB060350
Molecular formula
C19H18ClN5O2
Molecular weight
383.839000
Exact mass
383.114902
XLogP
1.7990
TPSA
92.7300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
CXHGLEPFSZKWBR-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nn12
Aliases
BDBM50549293 (preferred) 5-Chloro-2-[4-(piperazine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549293 (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:BDBM50549293 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549293 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412273 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)N4CCNCC4)cc3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060350/BDB060350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060350/BDB060350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060350/BDB060350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060350/BDB060350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060350/BDB060350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549293 IC50 340 nM Moderate DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1