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BDBM167420

E3L007301
Internal ID: BDB007301
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007301/BDB007301.sdf
Basic Properties
Compound ID
E3L007301
Internal ID
BDB007301
Molecular formula
C13H15FN4O2
Molecular weight
278.287000
Exact mass
278.117904
XLogP
0.4921
TPSA
92.9100
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd < 10.00000000 nM
1 activity record(s) imported
InChIKey
QSOQCQWTGJEJJX-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)cc2[nH]n(C3CCNCC3)c(=O)c12
Aliases
BDBM167420 (preferred) 6-fluoro-3-oxo-2-piperidin-4-yl-1H-indazole-4-carboxamide (source_name) BDBM167420 (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:BDBM167420 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167420 Open - 10.7270/Q2WM1C52
PubChem CID71239674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)cc2[nH]n(C3CCNCC3)c(=O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007301/BDB007301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007301/BDB007301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007301/BDB007301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007301/BDB007301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007301/BDB007301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167420 Kd <10 nM Very high DOI: 10.7270/Q2WM1C52 1