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BDBM50120709

E3L046086
Internal ID: BDB046086
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046086/BDB046086.sdf
Basic Properties
Compound ID
E3L046086
Internal ID
BDB046086
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
0.8134
TPSA
73.9900
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
OUPIWCNVMBULGK-UHFFFAOYSA-N
SMILES
CNC(=O)c1[nH]c2cccc3c2c1CCNC3=O
Aliases
BDBM50120709 (preferred) 6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carboxylic acid methylamide (source_name) BDBM50120709 (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:BDBM50120709 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120709 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID10944628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1[nH]c2cccc3c2c1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046086/BDB046086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046086/BDB046086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046086/BDB046086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046086/BDB046086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046086/BDB046086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120709 Ki 14 nM High DOI: 10.1021/jm020259n
PMID: 12408707 		1