Ligand
Ligand Name:   BENZO[B]THIOPHENE-2-boronic acid
Ligand Type:   non-polymer
Ligand ID:   COVPDB596 PubChem:   2359
Synonym(s):  
  •   98437-23-1
  • 2-benzothienylboronic acid
  • benzo[b]thiophen-2-ylboronic acid
  • 1-benzothiophen-2-ylboronic acid
  • benzo(b)thiophene-2-boronic acid
  • benzothiophene-2-boronic acid
  • 1-benzothien-2-ylboronic acid
  • thianaphthene-2-boronic acid
  • benzo[b]thiophene-2-ylboronic acid
  • mfcd01075674
  • benzo[b]thien-2-ylboronic acid
  • boronic acid, benzo[b]thien-2-yl-
  • unii-sme05qg1fj
  • sme05qg1fj
  • 2-benzothiopheneboronic acid
  • chembl34964
  • benzo[b]thiophen-2-boronic acid
  • 2-benzothienylboronic acid, 98%
  • benzo(b)thiophen-2-ylboronic acid
  • benzo(b)thiophene-2-ylboronic acid
  • benzothiophene-2-boronicacid
  • 3fkv
  • 3ixg
  • pubchem1755
  • pubchem6437
  • acmc-209sab
  • benzothiopheneboronic acid
  • 2-benzothienyl boronic acid
  • schembl8212
  • thianapthene-2-boronic acid
  • benzothiophen-2-boronic acid
  • bezothiophene-2-boronic acid
  • 1-benzothiophen-2-ylboranediol
  • 2-benzo[b]thiopheneboronic acid
  • benzo[b]thiophene-2-boronicacid
  • benzo[b]thiophene2-boronic acid
  • (2-benzo[b]thienyl)boronic acid
  • bdbm26139
  • bnezo[b]thiophen-2-boronic acid
  • yncypmujddxirh-uhfffaoysa-
  • 2-benzo[b]thiophene boronic acid
  • dtxsid80274363
  • 1-benzothiophen-2-yl-boronic acid
  • benzo[b]-thiophene-2-boronic acid
  • hms3604c07
  • benzo(b) thiophene-2-boronic acid
  • benzo[b ]thiophene-2-boronic acid
  • (1-benzothiophen-2-yl)boronic acid
  • anw-40929
  • bbl020712
  • sbb003765
  • stk893402
  • akos003585292
  • benzo[b]thiophene-2-boronic acid (contains varying amounts of anhydride)
  • zinc169743221
  • 1-benzothiophen-2-ylboronic acid, 18
  • ab08143
  • cs-w018486
  • db04360
  • ls11084
  • mcule-8106394039
  • ncgc00092008-01
  • ncgc00092008-02
  • ncgc00092008-03
  • ak-37011
  • as-15065
  • n832
  • sy001173
  • ab0016072
  • db-009570
  • b2893
  • ft-0622687
  • st50405953
  • a11268
  • c-1288
  • ab01332905-02
  • j-519698
  • q27095165
  • z1741960646
  • benzo[b]thiophene-2-ylboronic acid, (contains varying amounts of anhydride)
show 79 synonym(s)
DrugBank:   DB04360 ChEMBL:   CHEMBL34964
Canonical SMILES:   OB(O)c(c1)sc(c12)cccc2
Standard InChI:   InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
Molecular Formula:   C8H7BO2S Mol. Weight:   178.02599 logP:   0.5811
HBD:   2 HBA:   3
#Rotatable Bonds:   1 TPSA:   40.46

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 1C3B BZB Ki : 27 nM PDBBind SHOW
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 3FKV BZB IC50 : 200 nM, Ki : 27 nM, IC50 : 150 nM, IC50 : 300 nM BindingDB SHOW
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 3IXG BZB IC50 : 100-200 nM, Ki : 27 nM BindingDB SHOW
Beta-lactamase P00811 (AMPC_ECOLI) Escherichia coli (strain K12) 3IXB BZB Ki : 27 nM, IC50 : 150-300 nM BindingDB SHOW
Beta-lactamase Toho-1 Q47066 (BLT1_ECOLX) Escherichia coli 4BD0 BZB
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