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BDBM50609912

E3L063037
Internal ID: BDB063037
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063037/BDB063037.sdf
Basic Properties
Compound ID
E3L063037
Internal ID
BDB063037
Molecular formula
C23H23FN4O
Molecular weight
390.462000
Exact mass
390.185590
XLogP
4.2643
TPSA
51.0200
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
UYZZDYYJQBZWAP-UHFFFAOYSA-N
SMILES
O=C1CN(Cc2cn(-c3ccccc3F)nn2)C2(CCCCC2)c2ccccc21
Aliases
BDBM50609912 (preferred) 2-[[1-(2-fluorophenyl)triazol-4-yl]methyl]spiro[3H-isoquinoline-1,1'-cyclohexane]-4-one (source_name) BDBM50609912 (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:BDBM50609912 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609912 Open - 10.7270/Q2Z60T8W PMID: 36512711
PubChem CID171351208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(Cc2cn(-c3ccccc3F)nn2)C2(CCCCC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063037/BDB063037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063037/BDB063037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063037/BDB063037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063037/BDB063037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063037/BDB063037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50609912 IC50 14 nM High DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1