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1-Methyl-3-oxo-2-piperidin-4-ylindazole-4-carboxamide

E3L007297
Internal ID: BDB007297
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007297/BDB007297.sdf
Basic Properties
Compound ID
E3L007297
Internal ID
BDB007297
Molecular formula
C14H18N4O2
Molecular weight
274.324000
Exact mass
274.142976
XLogP
0.3634
TPSA
82.0500
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 14.00000000 nM
2 activity record(s) imported
InChIKey
XCMZWTDSYWVLET-UHFFFAOYSA-N
SMILES
Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCNCC1
Aliases
BDBM167416 (preferred) 1-Methyl-3-oxo-2-piperidin-4-ylindazole-4-carboxamide (source_name) BDBM167416 (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:BDBM167416 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167416 Open - 10.7270/Q2WM1C52
PubChem CID71239624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2cccc(C(N)=O)c2c(=O)n1C1CCNCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007297/BDB007297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007297/BDB007297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007297/BDB007297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007297/BDB007297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007297/BDB007297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167416 IC50 50 nM High DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167416 Kd 14 nM High DOI: 10.7270/Q2WM1C52 1