< Back to small molecule database

BDBM707206

E3L035129
Internal ID: BDB035129
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035129/BDB035129.sdf
Basic Properties
Compound ID
E3L035129
Internal ID
BDB035129
Molecular formula
C24H33N7O2
Molecular weight
451.575000
Exact mass
451.269573
XLogP
0.1993
TPSA
101.9600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.51000000 nM
1 activity record(s) imported
InChIKey
OEHXSQXLPFXDJB-UHFFFAOYSA-N
SMILES
CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC5CNC5)nc4)CC3)CC2NC1=O
Aliases
BDBM707206 (preferred) N-(azetidin-3-yl)-5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)piperazin-1-yl)picolinamide (source_name) BDBM707206 (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:BDBM707206 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707206 Open - 10.7270/Q2542T3K
PubChem CID172991699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CC2N=CC(CN3CCN(c4ccc(C(=O)NC5CNC5)nc4)CC3)CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035129/BDB035129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035129/BDB035129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035129/BDB035129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035129/BDB035129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035129/BDB035129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707206 IC50 0.51 nM Very high DOI: 10.7270/Q2542T3K 1