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BDBM50120730

E3L046105
Internal ID: BDB046105
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046105/BDB046105.sdf
Basic Properties
Compound ID
E3L046105
Internal ID
BDB046105
Molecular formula
C12H9N3O
Molecular weight
211.224000
Exact mass
211.074562
XLogP
1.3255
TPSA
68.6800
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
HBZGWQIGAVXYTC-UHFFFAOYSA-N
SMILES
N#Cc1[nH]c2cccc3c2c1CCNC3=O
Aliases
BDBM50120730 (preferred) 6-Oxo-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-2-carbonitrile (source_name) BDBM50120730 (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:BDBM50120730 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120730 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID11138393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1[nH]c2cccc3c2c1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046105/BDB046105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046105/BDB046105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046105/BDB046105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046105/BDB046105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046105/BDB046105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120730 Ki 11 nM High DOI: 10.1021/jm020259n
PMID: 12408707 		1