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BDBM50432332

E3L055863
Internal ID: BDB055863
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055863/BDB055863.sdf
Basic Properties
Compound ID
E3L055863
Internal ID
BDB055863
Molecular formula
C12H15N5O
Molecular weight
245.286000
Exact mass
245.127660
XLogP
0.5238
TPSA
96.6900
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 636.00000000 nM
1 activity record(s) imported
InChIKey
FHTSWAXKQUIXMH-UHFFFAOYSA-N
SMILES
NC(=O)c1cncc2[nH]c(C3CCCNC3)nc12
Aliases
BDBM50432332 (preferred) 2-piperidin-3-yl-3H-imidazo[4,5-c]pyridine-7-carboxamide (source_name) BDBM50432332 (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:BDBM50432332 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432332 Open - 10.1016/j.bmcl.2013.02.032 PMID: 23481647
PubChem CID71580616 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cncc2[nH]c(C3CCCNC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055863/BDB055863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055863/BDB055863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055863/BDB055863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055863/BDB055863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055863/BDB055863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50432332 IC50 636 nM Moderate DOI: 10.1016/j.bmcl.2013.02.032
PMID: 23481647 		1