< Back to small molecule database

BDBM50611329

E3L063080
Internal ID: BDB063080
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063080/BDB063080.sdf
Basic Properties
Compound ID
E3L063080
Internal ID
BDB063080
Molecular formula
C20H13N5O5S
Molecular weight
435.421000
Exact mass
435.063740
XLogP
2.9630
TPSA
157.0000
HBA / HBD
8 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 15790.00000000 nM
1 activity record(s) imported
InChIKey
BMULIHKKHQHUGJ-UHFFFAOYSA-N
SMILES
Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2
Aliases
BDBM50611329 (preferred) 11-Amino-13-(4-nitrophenyl)-9-thiophen-2-yl-2-oxa-4,6,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),11,13-tetraene-5,7-dione (source_name) BDBM50611329 (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:BDBM50611329 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611329 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171356346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063080/BDB063080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063080/BDB063080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063080/BDB063080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063080/BDB063080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063080/BDB063080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611329 IC50 15790 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1