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US12459899, Example 161

E3L042594
Internal ID: BDB042594
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042594/BDB042594.sdf
Basic Properties
Compound ID
E3L042594
Internal ID
BDB042594
Molecular formula
C25H21F2N3O2
Molecular weight
433.458000
Exact mass
433.160183
XLogP
4.9140
TPSA
57.5300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
FKFFWHOWPDYTRG-UHFFFAOYSA-N
SMILES
[C-]#[N+]c1cc(F)ccc1C1=CCN(C(=O)CCc2cc3c(C)cc(F)cc3c(=O)[nH]2)CC1
Aliases
BDBM784069 (preferred) US12459899, Example 161 (source_name) BDBM784069 (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:BDBM784069 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784069 Open - 10.7270/Q27W6J0N
PubChem CID167326902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1cc(F)ccc1C1=CCN(C(=O)CCc2cc3c(C)cc(F)cc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042594/BDB042594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042594/BDB042594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042594/BDB042594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042594/BDB042594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042594/BDB042594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784069 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1