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BDBM27531

E3L001037
Internal ID: BDB001037
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001037/BDB001037.sdf
Basic Properties
Compound ID
E3L001037
Internal ID
BDB001037
Molecular formula
C16H11NO4S
Molecular weight
313.334000
Exact mass
313.040879
XLogP
2.3460
TPSA
87.2300
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
HRVQGNQRZLXABO-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)O)ccc1-2
Aliases
BDBM27531 (preferred) 5-Oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonic acid (source_name) BDBM27531 (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:BDBM27531 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27531 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11267654 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)O)ccc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001037/BDB001037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001037/BDB001037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001037/BDB001037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001037/BDB001037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001037/BDB001037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27531 IC50 700 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1