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BDBM50120722

E3L046098
Internal ID: BDB046098
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046098/BDB046098.sdf
Basic Properties
Compound ID
E3L046098
Internal ID
BDB046098
Molecular formula
C19H15N3O
Molecular weight
301.349000
Exact mass
301.121512
XLogP
3.6021
TPSA
60.6800
HBA / HBD
1 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
Ki unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
LEQTVGHPTNSWLT-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23
Aliases
BDBM50120722 (preferred) 2-(1H-Indol-5-yl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120722 (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:BDBM50120722 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120722 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11822754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(-c3ccc4[nH]ccc4c3)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046098/BDB046098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046098/BDB046098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046098/BDB046098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046098/BDB046098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046098/BDB046098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120722 Ki 9 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1