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US10508086, Example 145

E3L017747
Internal ID: BDB017747
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017747/BDB017747.sdf
Basic Properties
Compound ID
E3L017747
Internal ID
BDB017747
Molecular formula
C19H18F2N4O3S2
Molecular weight
452.508000
Exact mass
452.078839
XLogP
3.8431
TPSA
93.9500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 150000.00000000 nM
2 activity record(s) imported
InChIKey
MXOUBBVNYDOZQU-UHFFFAOYSA-N
SMILES
CC1(NS(=O)(=O)c2ccc3c(C(=O)C4CC4)cn(-c4nnc(C(F)F)s4)c3c2)CC1
Aliases
BDBM421555 (preferred) US10508086, Example 145 (source_name) BDBM421555 (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:BDBM421555 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM421555 Open - 10.7270/Q26112QF; 10.7270/Q28K7D68
PubChem CID121415769 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NS(=O)(=O)c2ccc3c(C(=O)C4CC4)cn(-c4nnc(C(F)F)s4)c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017747/BDB017747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017747/BDB017747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017747/BDB017747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017747/BDB017747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017747/BDB017747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM421555 IC50 >150000 nM Low DOI: 10.7270/Q28K7D68 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM421555 IC50 >150000 nM Low DOI: 10.7270/Q26112QF 1