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US10508086, Example 87

E3L017742
Internal ID: BDB017742
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017742/BDB017742.sdf
Basic Properties
Compound ID
E3L017742
Internal ID
BDB017742
Molecular formula
C20H22N6O3S3
Molecular weight
490.636000
Exact mass
490.091552
XLogP
2.9046
TPSA
111.7700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 150000.00000000 nM
2 activity record(s) imported
InChIKey
HQQQUVLNPWIIFG-UHFFFAOYSA-N
SMILES
Cc1nnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1
Aliases
BDBM421497 (preferred) US10508086, Example 87 (source_name) BDBM421497 (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:BDBM421497 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM421497 Open - 10.7270/Q26112QF; 10.7270/Q28K7D68
PubChem CID121415776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-n2c(=O)n(Cc3sc(C)nc3C)c3ccc(S(=O)(=O)NC4(C)CC4)cc32)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017742/BDB017742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017742/BDB017742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017742/BDB017742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017742/BDB017742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017742/BDB017742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM421497 IC50 >150000 nM Low DOI: 10.7270/Q28K7D68 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM421497 IC50 >150000 nM Low DOI: 10.7270/Q26112QF 1