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BDBM50642393

E3L064919
Internal ID: BDB064919
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064919/BDB064919.sdf
Basic Properties
Compound ID
E3L064919
Internal ID
BDB064919
Molecular formula
C20H19F3N6O2
Molecular weight
432.406000
Exact mass
432.152159
XLogP
1.8978
TPSA
97.3500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 1300.00000000 nM
1 activity record(s) imported
InChIKey
SRRLJIRNFUBRLH-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12
Aliases
BDBM50642393 (preferred) 2-[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]indazole-7-carboxamide (source_name) BDBM50642393 (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:BDBM50642393 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642393 Open - 10.7270/Q2W09BKV PMID: 38059836
PubChem CID177381929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(CC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064919/BDB064919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064919/BDB064919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064919/BDB064919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064919/BDB064919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064919/BDB064919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50642393 IC50 >1300 nM Low DOI: 10.7270/Q2W09BKV
PMID: 38059836 		1