< Back to small molecule database

BDBM595728

E3L029644
Internal ID: BDB029644
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029644/BDB029644.sdf
Basic Properties
Compound ID
E3L029644
Internal ID
BDB029644
Molecular formula
C25H30N6O3
Molecular weight
462.554000
Exact mass
462.237939
XLogP
1.7214
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
ODHIACQHCVHASC-LJQANCHMSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N[C@@H]5CCOC5)nc4)CC3)cc2[nH]c1=O
Aliases
BDBM595728 (preferred) 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-[(3R)-oxolan-3-yl]pyridine-2-carboxamide (source_name) BDBM595728 (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:BDBM595728 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595728 Open - 10.7270/Q2W95F3D
PubChem CID169665664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N[C@@H]5CCOC5)nc4)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029644/BDB029644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029644/BDB029644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029644/BDB029644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029644/BDB029644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029644/BDB029644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595728 IC50 6.2 nM Very high DOI: 10.7270/Q2W95F3D 1