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US12459899, Example 40

E3L042490
Internal ID: BDB042490
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042490/BDB042490.sdf
Basic Properties
Compound ID
E3L042490
Internal ID
BDB042490
Molecular formula
C23H25F2N3O
Molecular weight
397.469000
Exact mass
397.196569
XLogP
3.8695
TPSA
39.3400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.65000000 nM
1 activity record(s) imported
InChIKey
LXXTXBFGIOLTEI-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12
Aliases
BDBM783951 (preferred) US12459899, Example 40 (source_name) BDBM783951 (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:BDBM783951 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM783951 Open - 10.7270/Q27W6J0N
PubChem CID156317916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2c(=O)[nH]c(CCCN3CCN(c4ccc(F)cc4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042490/BDB042490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042490/BDB042490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042490/BDB042490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042490/BDB042490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042490/BDB042490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM783951 IC50 0.65 nM Very high DOI: 10.7270/Q27W6J0N 1