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SMILES: CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O

InChI Key: InChIKey=YEPSGVPRNAGLAA-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50504942   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.00800n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fl...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 3.30E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 11n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 9.5n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constan...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 3


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 1.30E+4n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 14


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 50n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constan...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 6


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.700n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 33n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 220n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 2.20E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constan...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.100n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 3


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 22n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 6


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.0600n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 31n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 5B, mitochondrial


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 0.460n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 5B, mitochondrial


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 130n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constan...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 13


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 500n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constan...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 3.60n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant f...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 5A, mitochondrial


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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n/an/an/a 10n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 13


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.20n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 14


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.140n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM50504942
PNG
(CHEMBL4521683)
Show SMILES CCCCNC(=O)c1cc(c(Br)cc1SCCO)S(N)(=O)=O
Show InChI InChI=1S/C13H19BrN2O4S2/c1-2-3-4-16-13(18)9-7-12(22(15,19)20)10(14)8-11(9)21-6-5-17/h7-8,17H,2-6H2,1H3,(H,16,18)(H2,15,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0300n/an/an/an/an/a



Vilnius University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111825
More data for this
Ligand-Target Pair