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BDBM50611330

E3L063081
Internal ID: BDB063081
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063081/BDB063081.sdf
Basic Properties
Compound ID
E3L063081
Internal ID
BDB063081
Molecular formula
C15H12N4O4S
Molecular weight
344.352000
Exact mass
344.057926
XLogP
1.4490
TPSA
120.3300
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 48550.00000000 nM
1 activity record(s) imported
InChIKey
MUJQVRCTRYGJMD-REZTVBANSA-N
SMILES
CCO/C=N/C1=C(C#N)C(c2cccs2)c2c([nH]c(=O)[nH]c2=O)O1
Aliases
BDBM50611330 (preferred) ethyl (1E)-N-(6-cyano-2,4-dioxo-5-thiophen-2-yl-1,5-dihydropyrano[2,3-d]pyrimidin-7-yl)methanimidate (source_name) BDBM50611330 (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:BDBM50611330 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611330 Open - 10.7270/Q2DV1Q3C PMID: 35694689
PubChem CID171343036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO/C=N/C1=C(C#N)C(c2cccs2)c2c([nH]c(=O)[nH]c2=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063081/BDB063081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063081/BDB063081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063081/BDB063081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063081/BDB063081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063081/BDB063081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50611330 IC50 48550 nM Low DOI: 10.7270/Q2DV1Q3C
PMID: 35694689 		1