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BDBM50549290

E3L060347
Internal ID: BDB060347
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060347/BDB060347.sdf
Basic Properties
Compound ID
E3L060347
Internal ID
BDB060347
Molecular formula
C21H21ClN4O3
Molecular weight
412.877000
Exact mass
412.130218
XLogP
3.0046
TPSA
89.9300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 3513.00000000 nM
1 activity record(s) imported
InChIKey
GPXQDPCQYYBAFD-UHFFFAOYSA-N
SMILES
COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
Aliases
BDBM50549290 (preferred) 5-Chloro-2-[4-(4-methoxypiperidine-1-carbonyl)phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549290 (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:BDBM50549290 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549290 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412303 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)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060347/BDB060347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060347/BDB060347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060347/BDB060347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060347/BDB060347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060347/BDB060347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549290 IC50 3513 nM Low DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1