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BDBM50238428

E3L049388
Internal ID: BDB049388
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049388/BDB049388.sdf
Basic Properties
Compound ID
E3L049388
Internal ID
BDB049388
Molecular formula
C19H17N7O2
Molecular weight
375.392000
Exact mass
375.144373
XLogP
1.8885
TPSA
97.5400
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 < 5012.00000000 nM
1 activity record(s) imported
InChIKey
HWBRIQBWLONMBS-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1
Aliases
BDBM50238428 (preferred) Morpholin-4-Yl[4-(Tetrazolo[1,5-A]quinoxalin-4-Ylamino)phenyl]methanone (source_name) BDBM50238428 (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:BDBM50238428 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238428 Open - 10.1021/acs.jmedchem.7b00137 PMID: 28591512
PubChem CID22432631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049388/BDB049388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049388/BDB049388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049388/BDB049388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049388/BDB049388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049388/BDB049388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50238428 IC50 <5012 nM Uncertain DOI: 10.1021/acs.jmedchem.7b00137
PMID: 28591512 		1