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BDBM50549288

E3L060345
Internal ID: BDB060345
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060345/BDB060345.sdf
Basic Properties
Compound ID
E3L060345
Internal ID
BDB060345
Molecular formula
C26H23ClF3N5O
Molecular weight
513.951000
Exact mass
513.154323
XLogP
5.0946
TPSA
66.8700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3329.00000000 nM
1 activity record(s) imported
InChIKey
KTJMSKZSISHSHW-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12
Aliases
BDBM50549288 (preferred) 5-Chloro-2-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (source_name) BDBM50549288 (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:BDBM50549288 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549288 Open - 10.1016/j.bmcl.2020.127710 PMID: 33246105
PubChem CID137412225 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cl)c2ccc(-c3ccc(CN4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060345/BDB060345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060345/BDB060345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060345/BDB060345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060345/BDB060345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060345/BDB060345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50549288 IC50 3329 nM Low DOI: 10.1016/j.bmcl.2020.127710
PMID: 33246105 		1