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9-Amino-6H,11H-indeno[1,2-c]isoquinolin-5-one

E3L001021
Internal ID: BDB001021
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001021/BDB001021.sdf
Basic Properties
Compound ID
E3L001021
Internal ID
BDB001021
Molecular formula
C16H12N2O
Molecular weight
248.285000
Exact mass
248.094963
XLogP
2.6815
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
BIBLEFNXUYTZIB-UHFFFAOYSA-N
SMILES
Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12
Aliases
BDBM27515 (preferred) 9-Amino-6H,11H-indeno[1,2-c]isoquinolin-5-one (source_name) BDBM27515 (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:BDBM27515 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27515 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11288114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001021/BDB001021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001021/BDB001021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001021/BDB001021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001021/BDB001021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001021/BDB001021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27515 IC50 98 nM High DOI: 10.1021/jm0502891
PMID: 16078828 		1