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INO-1001 free base

E3L063175
Internal ID: BDB063175
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063175/BDB063175.sdf
Basic Properties
Compound ID
E3L063175
Internal ID
BDB063175
Molecular formula
C23H25N3O4S
Molecular weight
439.537000
Exact mass
439.156577
XLogP
2.5122
TPSA
91.7600
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 < 15.00000000 nM
1 activity record(s) imported
InChIKey
LTZVLHHIAUKGBP-UHFFFAOYSA-N
SMILES
O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
Aliases
BDBM50613639 (preferred) INO-1001 free base (source_name) BDBM50613639 (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:BDBM50613639 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50613639 Open - 10.7270/Q28D01JT PMID: 27416328
PubChem CID9889396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063175/BDB063175.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063175/BDB063175.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063175/BDB063175.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063175/BDB063175.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063175/BDB063175.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50613639 IC50 <15 nM High DOI: 10.7270/Q28D01JT
PMID: 27416328 		1