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US20250051324, Example 19

E3L035924
Internal ID: BDB035924
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035924/BDB035924.sdf
Basic Properties
Compound ID
E3L035924
Internal ID
BDB035924
Molecular formula
C21H19F6N5O
Molecular weight
471.405000
Exact mass
471.149380
XLogP
3.6736
TPSA
62.2200
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 5.48000000 nM
1 activity record(s) imported
InChIKey
GCKHBHYUPAEGLF-UHFFFAOYSA-N
SMILES
CC1=C(C(F)(F)F)C(=O)Cc2cc(CN3CCN(c4ncc(C(F)(F)F)cn4)CC3)cnc21
Aliases
BDBM720219 (preferred) US20250051324, Example 19 (source_name) BDBM720219 (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:BDBM720219 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM720219 Open - 10.7270/Q2Q244S9
PubChem CID175681742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C(F)(F)F)C(=O)Cc2cc(CN3CCN(c4ncc(C(F)(F)F)cn4)CC3)cnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035924/BDB035924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035924/BDB035924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035924/BDB035924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035924/BDB035924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035924/BDB035924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM720219 IC50 5.48 nM Very high DOI: 10.7270/Q2Q244S9 1