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BDBM783943

E3L042482
Internal ID: BDB042482
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042482/BDB042482.sdf
Basic Properties
Compound ID
E3L042482
Internal ID
BDB042482
Molecular formula
C23H24F2N2O
Molecular weight
382.454000
Exact mass
382.185670
XLogP
4.5368
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
NDOONMIALLTWGZ-UHFFFAOYSA-N
SMILES
Cc1ccc(F)c2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)C3)cc12
Aliases
BDBM783943 (preferred) 8-fluoro-3-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propyl]-5-methyl-2H-isoquinolin-1-one (source_name) BDBM783943 (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:BDBM783943 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783943 Open - 10.7270/Q27W6J0N
PubChem CID156317936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)C3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042482/BDB042482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042482/BDB042482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042482/BDB042482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042482/BDB042482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042482/BDB042482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM783943 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1