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BDBM50503795 CHEMBL4463683

SMILES: Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O

InChI Key: InChIKey=QUFIXMHHYPGTGH-AUEPDCJTSA-N

Data: 20 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 20 hits for monomerid = 50503795   
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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.0160n/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 2


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.0310n/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 2


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 56n/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


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.370n/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


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.0380n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.640n/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 V


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.0120n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.160n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 100n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 12n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 560n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 770n/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 V


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 20n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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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 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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 33n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 770n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.270n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 0.00160n/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))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
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n/an/an/a 33n/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 anhydrases; II & IX


(Homo sapiens (Human))
BDBM50503795
PNG
(CHEMBL4463683)
Show SMILES Cc1cc(N2CC(CC2=O)C(=O)N\N=C\c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
Show InChI InChI=1S/C20H21ClN4O4S/c1-12-8-16(18(21)13(2)19(12)30(22,28)29)25-11-15(9-17(25)26)20(27)24-23-10-14-6-4-3-5-7-14/h3-8,10,15H,9,11H2,1-2H3,(H,24,27)(H2,22,28,29)/b23-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.0350n/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