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2-(Styrylthio)Acetic Acid

E3L051121
Internal ID: BDB051121
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB051121/BDB051121.sdf
Basic Properties
Compound ID
E3L051121
Internal ID
BDB051121
Molecular formula
C10H10O2S
Molecular weight
194.255000
Exact mass
194.040151
XLogP
2.4751
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
13 / 1
Activity summary
Ki unknown 0.10000000 nM
1 activity record(s) imported
InChIKey
IUEVBKDVPSQVLM-VOTSOKGWSA-N
SMILES
O=C(O)CS/C=C/c1ccccc1
Aliases
BDBM50288771 (preferred) 2-(Styrylthio)Acetic Acid (source_name) BDBM50288771 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P19021 PAM
Peptidyl-glycine alpha-amidating monooxygenase		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50288771 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288771 Open - 10.1016/0960-894X(96)00041-8
PubChem CID5474136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CS/C=C/c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051121/BDB051121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051121/BDB051121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051121/BDB051121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051121/BDB051121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051121/BDB051121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50288771 Ki 0.1 nM Very high DOI: 10.1016/0960-894X(96)00041-8 1