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BDBM50503779 CHEMBL4449430

SMILES: Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN

InChI Key: InChIKey=ZXIVZPANALWVLV-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 = 50503779   
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 2


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 0.760n/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 5B, mitochondrial


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 0.120n/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 13


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.00E+5n/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 5B, mitochondrial


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.40E+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 7


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 3.20n/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 9


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 0.580n/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 12


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 3.20n/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
Carbonic anhydrase 14


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 0.0920n/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 1


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 2.5n/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 4


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 0.420n/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 5A, mitochondrial


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.10n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A expressed in Escherichia coli BL21(DE3) assessed as intrinsic dissocia...


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 9


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.30E+4n/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 2


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.10E+4n/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 anhydrase 4


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 9.10E+3n/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 6


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 5.00E+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 7


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 5.00E+4n/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 1


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 1.70E+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 5A, mitochondrial


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 2.00E+4n/an/an/an/an/a



Kaunas University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A expressed in Escherichia coli BL21(DE3) by DSF-based fluorescence ther...


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 13


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 15n/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 14


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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n/an/an/a 5.00E+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 6


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
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PubMed
n/an/an/a 0.75n/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 anhydrase 12


(Homo sapiens (Human))
BDBM50503779
PNG
(CHEMBL4449430)
Show SMILES Cc1cc(cc(C)c1S(N)(=O)=O)N1CC(CC1=O)C(=O)NN
Show InChI InChI=1S/C13H18N4O4S/c1-7-3-10(4-8(2)12(7)22(15,20)21)17-6-9(5-11(17)18)13(19)16-14/h3-4,9H,5-6,14H2,1-2H3,(H,16,19)(H2,15,20,21)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.00E+4n/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