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BDBM50306168

E3L051592
Internal ID: BDB051592
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051592/BDB051592.sdf
Basic Properties
Compound ID
E3L051592
Internal ID
BDB051592
Molecular formula
C18H15F2N5O2
Molecular weight
371.347000
Exact mass
371.119381
XLogP
1.5605
TPSA
102.0400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
YXENENUCTAXERH-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)c(F)c3)nc12
Aliases
BDBM50306168 (preferred) 2-(4-(azetidine-3-carboxamido)-3-fluorophenyl)-5-fluoro-2H-indazole-7-carboxamide (source_name) BDBM50306168 (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:BDBM50306168 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306168 Open - 10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem CID46191765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2cn(-c3ccc(NC(=O)C4CNC4)c(F)c3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051592/BDB051592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051592/BDB051592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051592/BDB051592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051592/BDB051592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051592/BDB051592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306168 IC50 4 nM Very high DOI: 10.1016/j.bmcl.2009.11.127
PMID: 20007017 		1