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2-phenyl-2H-benzo[d][1,2,3]triazole-4-carboxamide

E3L052309
Internal ID: BDB052309
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052309/BDB052309.sdf
Basic Properties
Compound ID
E3L052309
Internal ID
BDB052309
Molecular formula
C13H10N4O
Molecular weight
238.250000
Exact mass
238.085461
XLogP
1.5194
TPSA
73.8000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 71.00000000 nM
2 activity record(s) imported
InChIKey
LALFCNWFYNSGHS-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nn(-c3ccccc3)nc12
Aliases
BDBM50316247 (preferred) 2-phenyl-2H-benzo[d][1,2,3]triazole-4-carboxamide (source_name) BDBM50316247 (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:BDBM50316247 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316247 Open - 10.1021/jm5018237; 10.1021/jm901188v PMID: 25761096; 19873981
PubChem CID44549505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nn(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052309/BDB052309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052309/BDB052309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052309/BDB052309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052309/BDB052309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052309/BDB052309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316247 IC50 71 nM High DOI: 10.1021/jm901188v
PMID: 19873981 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316247 IC50 71 nM High DOI: 10.1021/jm5018237
PMID: 25761096 		1