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BDBM684690

E3L034147
Internal ID: BDB034147
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB034147/BDB034147.sdf
Basic Properties
Compound ID
E3L034147
Internal ID
BDB034147
Molecular formula
C23H27N5O2
Molecular weight
405.502000
Exact mass
405.216475
XLogP
2.6197
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.76000000 nM
2 activity record(s) imported
InChIKey
PXXRGLXAJDTKHG-UHFFFAOYSA-N
SMILES
CCc1cc2ncc(CN3CCC(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM684690 (preferred) 5-[1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM684690 (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:BDBM684690 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684690 Open - 10.7270/Q2KS6WV2; 10.7270/Q2NC65Q2
PubChem CID166021810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCC(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034147/BDB034147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034147/BDB034147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034147/BDB034147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034147/BDB034147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034147/BDB034147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684690 IC50 0.76 nM Very high DOI: 10.7270/Q2KS6WV2 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM684690 IC50 0.79 nM Very high DOI: 10.7270/Q2NC65Q2 1