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BDBM167415

E3L007296
Internal ID: BDB007296
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007296/BDB007296.sdf
Basic Properties
Compound ID
E3L007296
Internal ID
BDB007296
Molecular formula
C14H18N4O2
Molecular weight
274.324000
Exact mass
274.142976
XLogP
0.6952
TPSA
84.1200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 140.00000000 nM
2 activity record(s) imported
InChIKey
SBXCLTZHGFAEGE-UHFFFAOYSA-N
SMILES
CN1CCC(n2[nH]c3cccc(C(N)=O)c3c2=O)CC1
Aliases
BDBM167415 (preferred) 2-(1-methylpiperidin-4-yl)-3-oxo-1H-indazole-4-carboxamide (source_name) BDBM167415 (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:BDBM167415 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167415 Open - 10.7270/Q2WM1C52
PubChem CID71239724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(n2[nH]c3cccc(C(N)=O)c3c2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007296/BDB007296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007296/BDB007296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007296/BDB007296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007296/BDB007296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007296/BDB007296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167415 IC50 600 nM Moderate DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167415 Kd 140 nM Moderate DOI: 10.7270/Q2WM1C52 1