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INO-1001 free base

E3L001031
Internal ID: BDB001031
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001031/BDB001031.sdf
Basic Properties
Compound ID
E3L001031
Internal ID
BDB001031
Molecular formula
C23H25N3O4S
Molecular weight
439.537000
Exact mass
439.156577
XLogP
2.0999
TPSA
91.5000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
LTZVLHHIAUKGBP-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2
Aliases
BDBM27525 (preferred) INO-1001 free base (source_name) BDBM27525 (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:BDBM27525 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27525 Open - 10.1021/jm0502891; 10.1016/j.bmcl.2010.02.014; 10.1021/jm100012m PMID: 16078828; 20189385; 20364863
PubChem CID9889396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001031/BDB001031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001031/BDB001031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001031/BDB001031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001031/BDB001031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001031/BDB001031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27525 IC50 40 nM High DOI: 10.1016/j.bmcl.2010.02.014
PMID: 20189385 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27525 IC50 1 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27525 IC50 1 nM Very high DOI: 10.1021/jm0502891
PMID: 16078828 		1