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BDBM50586794

E3L061779
Internal ID: BDB061779
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061779/BDB061779.sdf
Basic Properties
Compound ID
E3L061779
Internal ID
BDB061779
Molecular formula
C22H23FN4O3
Molecular weight
410.449000
Exact mass
410.175419
XLogP
1.7012
TPSA
87.2000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
USTBPCWKZJLWHI-HNNXBMFYSA-N
SMILES
CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
Aliases
BDBM50586794 (preferred) 1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50586794 (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:BDBM50586794 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586794 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID130293181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061779/BDB061779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061779/BDB061779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061779/BDB061779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061779/BDB061779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061779/BDB061779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586794 IC50 30 nM High DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1