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SMILES: COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O

InChI Key: InChIKey=SYUNDQXGLSULAL-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 22 hits for monomerid = 50504941   
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 3


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 120n/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 1


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 8.30E+3n/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 12


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 6.70n/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 6


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 1.10n/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 9


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 6.70n/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 2


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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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 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))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.0900n/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 3


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 5.00E+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))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 7.10n/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 1


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 76n/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))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.110n/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 9


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.0200n/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 5B, mitochondrial


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 18n/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 2


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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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 7


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 29n/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 14


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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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 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 4


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 0.00810n/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 13


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 2.60n/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 6


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 1.20E+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))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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n/an/an/a 3n/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 13


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 290n/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 12


(Homo sapiens (Human))
BDBM50504941
PNG
(CHEMBL4465972)
Show SMILES COC(=O)CCCNC(=O)c1cc(c(Cl)cc1Sc1ccccc1)S(N)(=O)=O
Show InChI InChI=1S/C18H19ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,21,23)(H2,20,24,25)
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