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BDBM50432329

E3L055860
Internal ID: BDB055860
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055860/BDB055860.sdf
Basic Properties
Compound ID
E3L055860
Internal ID
BDB055860
Molecular formula
C15H21N5O
Molecular weight
287.367000
Exact mass
287.174610
XLogP
1.6446
TPSA
87.9000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 651.00000000 nM
1 activity record(s) imported
InChIKey
SMNMTVBRZJZCQG-UHFFFAOYSA-N
SMILES
CC(C)N1CCCC(c2nc3c(C(N)=O)cncc3[nH]2)C1
Aliases
BDBM50432329 (preferred) 2-(1-propan-2-ylpiperidin-3-yl)-3H-imidazo[4,5-c]pyridine-7-carboxamide (source_name) BDBM50432329 (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:BDBM50432329 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432329 Open - 10.1016/j.bmcl.2013.02.032 PMID: 23481647
PubChem CID71580720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCCC(c2nc3c(C(N)=O)cncc3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055860/BDB055860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055860/BDB055860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055860/BDB055860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055860/BDB055860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055860/BDB055860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50432329 IC50 651 nM Moderate DOI: 10.1016/j.bmcl.2013.02.032
PMID: 23481647 		1