< Back to small molecule database

BDBM630979

E3L031532
Internal ID: BDB031532
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031532/BDB031532.sdf
Basic Properties
Compound ID
E3L031532
Internal ID
BDB031532
Molecular formula
C24H27N5O4
Molecular weight
449.511000
Exact mass
449.206304
XLogP
1.6608
TPSA
109.4400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 6.70000000 nM
1 activity record(s) imported
InChIKey
XQTSRBCGRZOIGQ-PEBXRYMYSA-N
SMILES
CCc1cc2ncc(CN3C[C@H](Oc4ccc(C(=O)NC5COC5)nc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM630979 (preferred) 5-[(2R,3S)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxy-N-(oxetan-3-yl)pyridine-2-carboxamide (source_name) BDBM630979 (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:BDBM630979 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630979 Open - 10.7270/Q241726C
PubChem CID168188262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3C[C@H](Oc4ccc(C(=O)NC5COC5)nc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031532/BDB031532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031532/BDB031532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031532/BDB031532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031532/BDB031532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031532/BDB031532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630979 IC50 6.7 nM Very high DOI: 10.7270/Q241726C 1