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BDBM50611328

E3L063079
Internal ID: BDB063079
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063079/BDB063079.sdf
Basic Properties
Compound ID
E3L063079
Internal ID
BDB063079
Molecular formula
C14H10N4O4S
Molecular weight
330.325000
Exact mass
330.042276
XLogP
1.2146
TPSA
120.9600
HBA / HBD
7 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 16160.00000000 nM
1 activity record(s) imported
InChIKey
XVEPUWRPSOFXND-UHFFFAOYSA-N
SMILES
Cc1nc(O)c2c(n1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Aliases
BDBM50611328 (preferred) 13-Methyl-9-thiophen-2-yl-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),13-triene-5,7,11-trione (source_name) BDBM50611328 (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:BDBM50611328 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611328 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171351317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(O)c2c(n1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063079/BDB063079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063079/BDB063079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063079/BDB063079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063079/BDB063079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063079/BDB063079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611328 IC50 16160 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1