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BDBM50277614

E3L050784
Internal ID: BDB050784
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050784/BDB050784.sdf
Basic Properties
Compound ID
E3L050784
Internal ID
BDB050784
Molecular formula
C8H10N2OS
Molecular weight
182.248000
Exact mass
182.051384
XLogP
0.8676
TPSA
45.7500
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
HRYKZAKEAVZGJD-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(=O)[nH]1)CSCC2
Aliases
BDBM50277614 (preferred) 2-Methyl-3,5,7,8-tetrahydrothiopyrano(4,3-d)pyrimidine-4-one (source_name) BDBM50277614 (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:BDBM50277614 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50277614 Open - 10.1021/jm900052j PMID: 19354255
PubChem CID135522417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(=O)[nH]1)CSCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050784/BDB050784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050784/BDB050784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050784/BDB050784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050784/BDB050784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050784/BDB050784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50277614 Kd 200 nM Moderate DOI: 10.1021/jm900052j
PMID: 19354255 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50277614 Kd 150 nM Moderate DOI: 10.1021/jm900052j
PMID: 19354255 		1