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BDBM50545150

E3L060059
Internal ID: BDB060059
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060059/BDB060059.sdf
Basic Properties
Compound ID
E3L060059
Internal ID
BDB060059
Molecular formula
C28H26FN5O3
Molecular weight
499.546000
Exact mass
499.201968
XLogP
3.7261
TPSA
121.1800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
RTNLYODALOPJJQ-UHFFFAOYSA-N
SMILES
Nc1ccccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50545150 (preferred) N-(2-aminophenyl)-1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-4-carboxamide (source_name) BDBM50545150 (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:BDBM50545150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545150 Open - 10.1016/j.bmcl.2020.127036 PMID: 32088129
PubChem CID153525075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060059/BDB060059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060059/BDB060059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060059/BDB060059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060059/BDB060059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060059/BDB060059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50545150 IC50 1.9 nM Very high DOI: 10.1016/j.bmcl.2020.127036
PMID: 32088129 		1