< Back to small molecule database

BDBM630911

E3L031512
Internal ID: BDB031512
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031512/BDB031512.sdf
Basic Properties
Compound ID
E3L031512
Internal ID
BDB031512
Molecular formula
C21H20N6O
Molecular weight
372.432000
Exact mass
372.169859
XLogP
2.3635
TPSA
97.7000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
HLZVHZYNRCOAGN-UHFFFAOYSA-N
SMILES
N#Cc1ccc(NC2CN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)C2)cn1
Aliases
BDBM630911 (preferred) 5-[[1-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]azetidin-3-yl]amino]pyridine-2-carbonitrile (source_name) BDBM630911 (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:BDBM630911 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630911 Open - 10.7270/Q241726C
PubChem CID169985116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(NC2CN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031512/BDB031512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031512/BDB031512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031512/BDB031512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031512/BDB031512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031512/BDB031512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630911 IC50 13 nM High DOI: 10.7270/Q241726C 1