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BDBM50503794 CHEMBL4577083

SMILES: Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O

InChI Key: InChIKey=MTHLUECOFDPPBS-UHFFFAOYSA-N

Data: 22 Kd

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 = 50503794   
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


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 0.460n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 4.10n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 670n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase V


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 1.10E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescenc...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 0.330n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 26n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 2.10n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase V


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 0.410n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic di...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 8.10E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 3.80E+4n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 1.60E+5n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6x-tagged human CA3 (4 to 260 residues) expressed in Escherichia coli BL21(DE3) by DSF-based fluorescen...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 1.90E+4n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 2.20E+4n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 2.70E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 29n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6x-tagged human CA3 (4 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic d...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 6.40E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 0.780n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3...


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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n/an/an/a 1.5n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
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Article
PubMed
n/an/an/a 0.550n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50503794
PNG
(CHEMBL4577083)
Show SMILES Cc1cc(c(C)cc1N1CC(CC1=O)C(O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O5S/c1-7-4-11(21(14,19)20)8(2)3-10(7)15-6-9(13(17)18)5-12(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.40n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay


Bioorg Med Chem 27: 322-337 (2019)


Article DOI: 10.1016/j.bmc.2018.12.011
More data for this
Ligand-Target Pair