< Back to small molecule database

Indeno[1,2-c]isoquinolinone, 14

E3L001038
Internal ID: BDB001038
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001038/BDB001038.sdf
Basic Properties
Compound ID
E3L001038
Internal ID
BDB001038
Molecular formula
C24H28N3O4S+
Molecular weight
454.572000
Exact mass
454.179504
XLogP
2.2445
TPSA
88.2600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
BIPVHJOPOSRWRU-UHFFFAOYSA-O
SMILES
C[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1
Aliases
BDBM27532 (preferred) Indeno[1,2-c]isoquinolinone, 14 (source_name) BDBM27532 (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:BDBM27532 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27532 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11157496 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001038/BDB001038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001038/BDB001038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001038/BDB001038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001038/BDB001038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001038/BDB001038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27532 IC50 800 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1