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BDBM50611326

E3L063077
Internal ID: BDB063077
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063077/BDB063077.sdf
Basic Properties
Compound ID
E3L063077
Internal ID
BDB063077
Molecular formula
C13H10N4O4S
Molecular weight
318.314000
Exact mass
318.042276
XLogP
0.5352
TPSA
120.0000
HBA / HBD
7 / 3
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 114950.00000000 nM
1 activity record(s) imported
InChIKey
ZANUPJHEYNEHIU-UHFFFAOYSA-N
SMILES
CONC1=C(C#N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
Aliases
BDBM50611326 (preferred) 6-(Methoxyamino)-2,4-dioxo-5-thiophen-2-yl-1,5-dihydropyrano[2,3-d]pyrimidine-7-carbonitrile (source_name) BDBM50611326 (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:BDBM50611326 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611326 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171354311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CONC1=C(C#N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063077/BDB063077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063077/BDB063077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063077/BDB063077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063077/BDB063077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063077/BDB063077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611326 IC50 114950 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1