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US20250051324, Example 52

E3L035926
Internal ID: BDB035926
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035926/BDB035926.sdf
Basic Properties
Compound ID
E3L035926
Internal ID
BDB035926
Molecular formula
C24H26F3N5O2
Molecular weight
473.499000
Exact mass
473.203860
XLogP
3.0079
TPSA
78.4300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
BYRSMXQNHWADRE-AWEZNQCLSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)CC(=O)C(C(F)(F)F)=C4C)[C@@H](C)C2)cn1
Aliases
BDBM720221 (preferred) US20250051324, Example 52 (source_name) BDBM720221 (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:BDBM720221 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM720221 Open - 10.7270/Q2Q244S9
PubChem CID175681744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)CC(=O)C(C(F)(F)F)=C4C)[C@@H](C)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035926/BDB035926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035926/BDB035926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035926/BDB035926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035926/BDB035926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035926/BDB035926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM720221 IC50 1.6 nM Very high DOI: 10.7270/Q2Q244S9 1