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BDBM50238425

E3L049387
Internal ID: BDB049387
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049387/BDB049387.sdf
Basic Properties
Compound ID
E3L049387
Internal ID
BDB049387
Molecular formula
C17H16N6
Molecular weight
304.357000
Exact mass
304.143645
XLogP
3.5395
TPSA
68.0000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 < 5012.00000000 nM
1 activity record(s) imported
InChIKey
AGAFBFBLFFSDKG-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Aliases
BDBM50238425 (preferred) N-[4-(Propan-2-YL)phenyl]-[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-amine (source_name) BDBM50238425 (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:BDBM50238425 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238425 Open - 10.1021/acs.jmedchem.7b00137 PMID: 28591512
PubChem CID22431503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049387/BDB049387.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049387/BDB049387.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049387/BDB049387.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049387/BDB049387.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049387/BDB049387.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50238425 IC50 <5012 nM Uncertain DOI: 10.1021/acs.jmedchem.7b00137
PMID: 28591512 		1