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BDBM167417

E3L007298
Internal ID: BDB007298
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007298/BDB007298.sdf
Basic Properties
Compound ID
E3L007298
Internal ID
BDB007298
Molecular formula
C17H24N4O2
Molecular weight
316.405000
Exact mass
316.189926
XLogP
1.4842
TPSA
73.2600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
QTAAMFZROWGTBV-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(n2c(=O)c3c(C(N)=O)cccc3n2C)CC1
Aliases
BDBM167417 (preferred) 1-Methyl-3-oxo-2-(1-propan-2-ylpiperidin-4-yl)indazole-4-carboxamide (source_name) BDBM167417 (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:BDBM167417 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167417 Open - 10.7270/Q2WM1C52
PubChem CID71240095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(n2c(=O)c3c(C(N)=O)cccc3n2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007298/BDB007298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007298/BDB007298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007298/BDB007298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007298/BDB007298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007298/BDB007298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167417 IC50 130 nM Moderate DOI: 10.7270/Q2WM1C52 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM167417 Kd 11 nM High DOI: 10.7270/Q2WM1C52 1