< Back to small molecule database

BDBM631020

E3L031546
Internal ID: BDB031546
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031546/BDB031546.sdf
Basic Properties
Compound ID
E3L031546
Internal ID
BDB031546
Molecular formula
C22H24FN5O3
Molecular weight
425.464000
Exact mass
425.186318
XLogP
2.0309
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
CTRJAJKSSGZURK-ODXCJYRJSA-N
SMILES
CCc1nc2cc(F)c(CN3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631020 (preferred) 5-[(2R,3S)-1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]-2-methylazetidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM631020 (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:BDBM631020 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631020 Open - 10.7270/Q241726C
PubChem CID168757289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2cc(F)c(CN3C[C@H](Oc4ccc(C(=O)NC)nc4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031546/BDB031546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031546/BDB031546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031546/BDB031546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031546/BDB031546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031546/BDB031546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631020 IC50 5.5 nM Very high DOI: 10.7270/Q241726C 1