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PubMed code 1501230

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004551
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]furan-2-sulfon...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
Show InChI InChI=1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1.24n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004553
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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2.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004556
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]fura...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
Show InChI InChI=1S/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004554
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004552
PNG
(5-(Isobutylamino-methyl)-thieno[2,3-b]furan-2-sulf...)
Show SMILES CC(C)CNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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PubMed
7.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004555
PNG
(5-{[(Pyridin-2-ylmethyl)-amino]-methyl}-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
Show InChI InChI=1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)
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8.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004550
PNG
(5-Ethylaminomethyl-thieno[2,3-b]furan-2-sulfonic a...)
Show SMILES CCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)
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19n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004557
PNG
(5-Methylaminomethyl-thieno[2,3-b]furan-2-sulfonic ...)
Show SMILES CNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)
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32.3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004553
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S2/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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n/an/a 5.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004551
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]furan-2-sulfon...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
Show InChI InChI=1S/C11H14N2O4S2/c12-19(14,15)10-6-8-5-9(18-11(8)17-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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n/an/a 5.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004552
PNG
(5-(Isobutylamino-methyl)-thieno[2,3-b]furan-2-sulf...)
Show SMILES CC(C)CNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O3S2/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)16-11(8)17-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004554
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455616
PNG
(CHEMBL103271)
Show SMILES CCOCCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455611
PNG
(CHEMBL322014)
Show SMILES CCCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S2/c1-2-3-12-6-8-4-7-5-9(17(11,13)14)15-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004555
PNG
(5-{[(Pyridin-2-ylmethyl)-amino]-methyl}-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
Show InChI InChI=1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)
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n/an/a 8.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004557
PNG
(5-Methylaminomethyl-thieno[2,3-b]furan-2-sulfonic ...)
Show SMILES CNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C8H10N2O3S2/c1-10-4-6-2-5-3-7(15(9,11)12)13-8(5)14-6/h2-3,10H,4H2,1H3,(H2,9,11,12)
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455612
PNG
(CHEMBL316757)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1
Show InChI InChI=1S/C11H16N2O4S2/c12-19(15,16)10-6-8-5-9(18-11(8)17-10)7-13-3-1-2-4-14/h5-6,13-14H,1-4,7H2,(H2,12,15,16)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004550
PNG
(5-Ethylaminomethyl-thieno[2,3-b]furan-2-sulfonic a...)
Show SMILES CCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C9H12N2O3S2/c1-2-11-5-7-3-6-4-8(16(10,12)13)14-9(6)15-7/h3-4,11H,2,5H2,1H3,(H2,10,12,13)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455615
PNG
(CHEMBL317694)
Show SMILES COCCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O4S2/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)16-10(7)17-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50004556
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]fura...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
Show InChI InChI=1S/C9H11FN2O3S2/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)15-9(6)16-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455613
PNG
(CHEMBL106493)
Show SMILES COCCCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O4S2/c1-16-4-2-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50455614
PNG
(CHEMBL101792)
Show SMILES COCCOCCCNCc1cc2cc(oc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O5S2/c1-18-5-6-19-4-2-3-15-9-11-7-10-8-12(22(14,16)17)20-13(10)21-11/h7-8,15H,2-6,9H2,1H3,(H2,14,16,17)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte carbonic anhydrase II


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%