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US12459899, Example 248

E3L042676
Internal ID: BDB042676
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042676/BDB042676.sdf
Basic Properties
Compound ID
E3L042676
Internal ID
BDB042676
Molecular formula
C23H24FN5O
Molecular weight
405.477000
Exact mass
405.196489
XLogP
3.4430
TPSA
84.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
WZZAFJIQQYFLLW-UHFFFAOYSA-N
SMILES
N#Cc1ccc(NC2CCN(CCCc3cc4cccc(F)c4c(=O)[nH]3)CC2)cn1
Aliases
BDBM784155 (preferred) US12459899, Example 248 (source_name) BDBM784155 (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:BDBM784155 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784155 Open - 10.7270/Q27W6J0N
PubChem CID156318282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(NC2CCN(CCCc3cc4cccc(F)c4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042676/BDB042676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042676/BDB042676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042676/BDB042676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042676/BDB042676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042676/BDB042676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784155 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1