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BDBM50120719

E3L046095
Internal ID: BDB046095
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046095/BDB046095.sdf
Basic Properties
Compound ID
E3L046095
Internal ID
BDB046095
Molecular formula
C11H10N2O2
Molecular weight
202.213000
Exact mass
202.074228
XLogP
1.1594
TPSA
65.1200
HBA / HBD
2 / 3
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
Ki unknown 370.00000000 nM
1 activity record(s) imported
InChIKey
PNSAGUZOWVWTHK-UHFFFAOYSA-N
SMILES
O=C1NCCc2c(O)[nH]c3cccc1c23
Aliases
BDBM50120719 (preferred) 2-Hydroxy-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120719 (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:BDBM50120719 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120719 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID136094865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCc2c(O)[nH]c3cccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046095/BDB046095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046095/BDB046095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046095/BDB046095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046095/BDB046095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046095/BDB046095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120719 Ki 370 nM Moderate DOI: 10.1021/jm020259n
PMID: 12408707 		1