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Phenylethynylsulfanyl-acetic acid

E3L051120
Internal ID: BDB051120
Activity data available Local docking-ready structure
Dock with P19021
Structure
/e3_file/ligand_db/generated/BDB051120/BDB051120.sdf
Basic Properties
Compound ID
E3L051120
Internal ID
BDB051120
Molecular formula
C10H8O2S
Molecular weight
192.239000
Exact mass
192.024500
XLogP
1.8134
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
13 / 1
Activity summary
Ki unknown 0.19000000 nM
1 activity record(s) imported
InChIKey
MPELPNOMQMRXFF-UHFFFAOYSA-N
SMILES
O=C(O)CSC#Cc1ccccc1
Aliases
BDBM50288770 (preferred) Phenylethynylsulfanyl-acetic acid (source_name) BDBM50288770 (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:BDBM50288770 medium
; target=Peptidyl-glycine alpha-amidating monooxygenase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288770 Open - 10.1016/0960-894X(96)00041-8
PubChem CID44351668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CSC#Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051120/BDB051120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051120/BDB051120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051120/BDB051120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051120/BDB051120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051120/BDB051120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peptidyl-glycine alpha-amidating monooxygenase
P19021
E3 ligase component 		BindingDB:BDBM50288770 Ki 0.19 nM Very high DOI: 10.1016/0960-894X(96)00041-8 1