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US20250051324, Example 20

E3L035925
Internal ID: BDB035925
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035925/BDB035925.sdf
Basic Properties
Compound ID
E3L035925
Internal ID
BDB035925
Molecular formula
C22H20F3N5O
Molecular weight
427.430000
Exact mass
427.161995
XLogP
3.1315
TPSA
73.1200
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1.26000000 nM
1 activity record(s) imported
InChIKey
VAOSPAAWVHKOHD-UHFFFAOYSA-N
SMILES
CC1=C(C(F)(F)F)C(=O)Cc2cc(CN3CCN(c4ccc(C#N)cn4)CC3)cnc21
Aliases
BDBM720220 (preferred) US20250051324, Example 20 (source_name) BDBM720220 (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:BDBM720220 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM720220 Open - 10.7270/Q2Q244S9
PubChem CID175681743 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(c4ccc(C#N)cn4)CC3)cnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035925/BDB035925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035925/BDB035925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035925/BDB035925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035925/BDB035925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035925/BDB035925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM720220 IC50 1.26 nM Very high DOI: 10.7270/Q2Q244S9 1