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BDBM50268259

E3L050458
Internal ID: BDB050458
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050458/BDB050458.sdf
Basic Properties
Compound ID
E3L050458
Internal ID
BDB050458
Molecular formula
C19H18FN5O3
Molecular weight
383.383000
Exact mass
383.139368
XLogP
0.8202
TPSA
108.8800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
ZDQAOBPLFLTAOZ-LBPRGKRZSA-N
SMILES
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCNC1
Aliases
BDBM50268259 (preferred) (3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxamide (source_name) BDBM50268259 (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:BDBM50268259 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268259 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID132576434 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]1CCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050458/BDB050458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050458/BDB050458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050458/BDB050458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050458/BDB050458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050458/BDB050458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268259 IC50 14 nM High DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1