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3-(2H-tetrazol-5-yl)-5H-phenanthridin-6-one

E3L007282
Internal ID: BDB007282
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007282/BDB007282.sdf
Basic Properties
Compound ID
E3L007282
Internal ID
BDB007282
Molecular formula
C14H9N5O
Molecular weight
263.260000
Exact mass
263.080710
XLogP
1.8614
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
AKNIDSUYOQTONF-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(-c3nnn[nH]3)ccc2c2ccccc12
Aliases
BDBM165201 (preferred) 3-(2H-tetrazol-5-yl)-5H-phenanthridin-6-one (source_name) BDBM165201 (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:BDBM165201 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165201 Open - 10.7270/Q20G3HWF; 10.7270/Q21N857Q
PubChem CID57664074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(-c3nnn[nH]3)ccc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007282/BDB007282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007282/BDB007282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007282/BDB007282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007282/BDB007282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007282/BDB007282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165201 IC50 30 nM High DOI: 10.7270/Q21N857Q 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM165201 IC50 30 nM High DOI: 10.7270/Q20G3HWF 1