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US12459899, Example 11

E3L042467
Internal ID: BDB042467
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042467/BDB042467.sdf
Basic Properties
Compound ID
E3L042467
Internal ID
BDB042467
Molecular formula
C22H23FN4O3
Molecular weight
410.449000
Exact mass
410.175419
XLogP
3.3302
TPSA
82.4800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
AWVCXQOOLRGMML-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc2ccc(F)cc12
Aliases
BDBM783925 (preferred) US12459899, Example 11 (source_name) BDBM783925 (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:BDBM783925 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783925 Open - 10.7270/Q27W6J0N
PubChem CID156317985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)cc2ccc(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042467/BDB042467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042467/BDB042467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042467/BDB042467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042467/BDB042467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042467/BDB042467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM783925 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1