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2,3,4,6-Tetrahydro-1H-azepino[5,4,3-cd]indol-1-one

E3L046093
Internal ID: BDB046093
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046093/BDB046093.sdf
Basic Properties
Compound ID
E3L046093
Internal ID
BDB046093
Molecular formula
C11H10N2O
Molecular weight
186.214000
Exact mass
186.079313
XLogP
1.4538
TPSA
44.8900
HBA / HBD
1 / 2
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
Ki unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
AGPZUEDYVLUKMF-UHFFFAOYSA-N
SMILES
O=C1NCCc2c[nH]c3cccc1c23
Aliases
BDBM50120717 (preferred) 2,3,4,6-Tetrahydro-1H-azepino[5,4,3-cd]indol-1-one (source_name) BDBM50120717 (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:BDBM50120717 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120717 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID9815456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046093/BDB046093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046093/BDB046093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046093/BDB046093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046093/BDB046093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046093/BDB046093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120717 Ki 38 nM High DOI: 10.1021/jm020259n
PMID: 12408707 		1