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BDBM50268238

E3L050454
Internal ID: BDB050454
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050454/BDB050454.sdf
Basic Properties
Compound ID
E3L050454
Internal ID
BDB050454
Molecular formula
C25H23FN6O3
Molecular weight
474.496000
Exact mass
474.181567
XLogP
2.1278
TPSA
112.9800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
CHRQYHKDXOIBPC-SFHVURJKSA-N
SMILES
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1
Aliases
BDBM50268238 (preferred) (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (source_name) BDBM50268238 (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:BDBM50268238 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268238 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID137646713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050454/BDB050454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050454/BDB050454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050454/BDB050454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050454/BDB050454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050454/BDB050454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268238 IC50 62 nM High DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1