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BDBM50268251

E3L050456
Internal ID: BDB050456
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050456/BDB050456.sdf
Basic Properties
Compound ID
E3L050456
Internal ID
BDB050456
Molecular formula
C25H28N4O6
Molecular weight
480.521000
Exact mass
480.200885
XLogP
2.6392
TPSA
133.7300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
AUAKELGKFJLAIZ-INIZCTEOSA-N
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1
Aliases
BDBM50268251 (preferred) tert-butyl (3S)-3-[[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-hydroxyphenyl]carbamoyl]pyrrolidine-1-carboxylate (source_name) BDBM50268251 (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:BDBM50268251 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268251 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID137650820 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050456/BDB050456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050456/BDB050456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050456/BDB050456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050456/BDB050456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050456/BDB050456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268251 IC50 >100 nM Uncertain DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1