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BDBM50609913

E3L063038
Internal ID: BDB063038
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063038/BDB063038.sdf
Basic Properties
Compound ID
E3L063038
Internal ID
BDB063038
Molecular formula
C21H22FNO
Molecular weight
323.411000
Exact mass
323.168543
XLogP
4.7145
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 19.00000000 nM
3 activity record(s) imported
InChIKey
FUUOPLKUAWRLLD-UHFFFAOYSA-N
SMILES
O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1
Aliases
BDBM50609913 (preferred) 7-(2-fluorophenyl)spiro[4,5-dihydro-2H-2-benzazepine-1,1'-cyclohexane]-3-one (source_name) BDBM50609913 (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:BDBM50609913 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50609913 Open - 10.7270/Q2Z60T8W; 10.1016/j.ejmech.2023.115300; 10.7270/Q2QC086X PMID: 36512711; 36989813; 38838546
PubChem CID171357215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063038/BDB063038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063038/BDB063038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063038/BDB063038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063038/BDB063038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063038/BDB063038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50609913 IC50 19 nM High DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50609913 IC50 20 nM High DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50609913 IC50 20 nM High DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1