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BDBM50268280

E3L050471
Internal ID: BDB050471
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050471/BDB050471.sdf
Basic Properties
Compound ID
E3L050471
Internal ID
BDB050471
Molecular formula
C25H26F3N5O3
Molecular weight
501.509000
Exact mass
501.198774
XLogP
3.1105
TPSA
100.0900
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
AYBCRDPWFPGRPP-INIZCTEOSA-N
SMILES
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(C2CCC(F)(F)CC2)C1
Aliases
BDBM50268280 (preferred) (3S)-1-(4,4-difluorocyclohexyl)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxamide (source_name) BDBM50268280 (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:BDBM50268280 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268280 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID137652661 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(C2CCC(F)(F)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050471/BDB050471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050471/BDB050471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050471/BDB050471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050471/BDB050471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050471/BDB050471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268280 IC50 81 nM High DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1