< Back to small molecule database

BDBM50548683

E3L060331
Internal ID: BDB060331
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060331/BDB060331.sdf
Basic Properties
Compound ID
E3L060331
Internal ID
BDB060331
Molecular formula
C24H22FN5O
Molecular weight
415.472000
Exact mass
415.180839
XLogP
3.3019
TPSA
76.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
WHQIULPFILPYJQ-HXUWFJFHSA-N
SMILES
N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
Aliases
BDBM50548683 (preferred) 4-[4-[(1R)-3-(3-fluoro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazin-1-yl]benzonitrile (source_name) BDBM50548683 (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:BDBM50548683 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548683 Open - 10.1016/j.bmc.2020.115819 PMID: 33120078
PubChem CID126602436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060331/BDB060331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060331/BDB060331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060331/BDB060331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060331/BDB060331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060331/BDB060331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50548683 IC50 0.9 nM Very high DOI: 10.1016/j.bmc.2020.115819
PMID: 33120078 		1