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PubMed code 8295211

Compile data set for download or QSAR
Found 18 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))		BDBM10884
PNG
((2S,4S)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H...)
Show SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
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PubMed
 0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50017725
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)
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 0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50041029
PNG
((S)-4-Isobutylamino-7,7-dioxo-4,5,6,7-tetrahydro-7...)
Show SMILES CC(C)CN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17)/t9-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043900
PNG
(3-{2-[Bis-(2-methoxy-ethyl)-amino]-ethyl}-4,4-diox...)
Show SMILES COCCN(CCOC)CCC1CNc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C14H25N3O6S3/c1-22-7-5-17(6-8-23-2)4-3-11-10-16-12-9-13(26(15,20)21)24-14(12)25(11,18)19/h9,11,16H,3-8,10H2,1-2H3,(H2,15,20,21)
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 0.970n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043913
PNG
(3-(2-Hydroxy-ethyl)-4,4-dioxo-1,2,3,4-tetrahydro-4...)
Show SMILES NS(=O)(=O)c1cc2NCC(CCO)S(=O)(=O)c2s1
Show InChI InChI=1S/C8H12N2O5S3/c9-18(14,15)7-3-6-8(16-7)17(12,13)5(1-2-11)4-10-6/h3,5,10-11H,1-2,4H2,(H2,9,14,15)
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 1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043907
PNG
(2,4,4-Trioxo-1,2,3,4-tetrahydro-4lambda*6*-thieno[...)
Show SMILES NS(=O)(=O)c1cc2NC(=O)CS(=O)(=O)c2s1
Show InChI InChI=1S/C6H6N2O5S3/c7-16(12,13)5-1-3-6(14-5)15(10,11)2-4(9)8-3/h1H,2H2,(H,8,9)(H2,7,12,13)
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 2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043904
PNG
(4,4-Dioxo-1,2,3,4-tetrahydro-4lambda*6*-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2NCCS(=O)(=O)c2s1
Show InChI InChI=1S/C6H8N2O4S3/c7-15(11,12)5-3-4-6(13-5)14(9,10)2-1-8-4/h3,8H,1-2H2,(H2,7,11,12)
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 3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043901
PNG
(CHEMBL309950 | N-[2-(2-Methoxy-ethoxy)-ethyl]-N-(2...)
Show SMILES COCCOCCN(CCOC)C(=O)CC1C(=O)Nc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H25N3O9S3/c1-26-5-3-19(4-6-28-8-7-27-2)13(20)10-12-15(21)18-11-9-14(31(17,24)25)29-16(11)30(12,22)23/h9,12H,3-8,10H2,1-2H3,(H,18,21)(H2,17,24,25)
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 3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043909
PNG
(3-{2-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)CCC1C(=O)Nc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H27N3O8S3/c1-25-7-5-19(6-8-27-10-9-26-2)4-3-13-15(20)18-12-11-14(30(17,23)24)28-16(12)29(13,21)22/h11,13H,3-10H2,1-2H3,(H,18,20)(H2,17,23,24)
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 4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043912
PNG
(3-{2-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)CCC1CNc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C16H29N3O7S3/c1-24-7-5-19(6-8-26-10-9-25-2)4-3-13-12-18-14-11-15(29(17,22)23)27-16(14)28(13,20)21/h11,13,18H,3-10,12H2,1-2H3,(H2,17,22,23)
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 4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043908
PNG
(3-(2-Isobutylamino-ethyl)-4,4-dioxo-1,2,3,4-tetrah...)
Show SMILES CC(C)CNCCC1CNc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C12H21N3O4S3/c1-8(2)6-14-4-3-9-7-15-10-5-11(22(13,18)19)20-12(10)21(9,16)17/h5,8-9,14-15H,3-4,6-7H2,1-2H3,(H2,13,18,19)
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 4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043902
PNG
(3-(2-Morpholin-4-yl-ethyl)-4,4-dioxo-1,2,3,4-tetra...)
Show SMILES NS(=O)(=O)c1cc2NCC(CCN3CCOCC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C12H19N3O5S3/c13-23(18,19)11-7-10-12(21-11)22(16,17)9(8-14-10)1-2-15-3-5-20-6-4-15/h7,9,14H,1-6,8H2,(H2,13,18,19)
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 4.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043903
PNG
(CHEMBL541211 | N-Isobutyl-2-(2-oxo-6-sulfamoyl-2,3...)
Show SMILES CC(C)CNC(=O)CC1Sc2sc(cc2NC1=O)S(N)(=O)=O
Show InChI InChI=1S/C12H17N3O4S3/c1-6(2)5-14-9(16)4-8-11(17)15-7-3-10(22(13,18)19)21-12(7)20-8/h3,6,8H,4-5H2,1-2H3,(H,14,16)(H,15,17)(H2,13,18,19)
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043905
PNG
(CHEMBL79368 | N-Isobutyl-2-(2-oxo-6-sulfamoyl-2,3-...)
Show SMILES NS(=O)(=O)c1cc2NCC3(CC3)S(=O)(=O)c2s1
Show InChI InChI=1S/C8H10N2O4S3/c9-17(13,14)6-3-5-7(15-6)16(11,12)8(1-2-8)4-10-5/h3,10H,1-2,4H2,(H2,9,13,14)
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 11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043911
PNG
(2,4-Dioxo-1,2,3,4-tetrahydro-4lambda*4*-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2NC(=O)CS(=O)c2s1
Show InChI InChI=1S/C6H6N2O4S3/c7-15(11,12)5-1-3-6(13-5)14(10)2-4(9)8-3/h1H,2H2,(H,8,9)(H2,7,11,12)
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 18n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043915
PNG
(2-Oxo-2,3-dihydro-1H-thieno[2,3-b][1,4]thiazine-6-...)
Show SMILES NS(=O)(=O)c1cc2NC(=O)CSc2s1
Show InChI InChI=1S/C6H6N2O3S3/c7-14(10,11)5-1-3-6(13-5)12-2-4(9)8-3/h1H,2H2,(H,8,9)(H2,7,10,11)
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 24n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043914
PNG
((2-Oxo-6-sulfamoyl-2,3-dihydro-1H-thieno[2,3-b][1,...)
Show SMILES NS(=O)(=O)c1cc2NC(=O)C(CC(O)=O)Sc2s1
Show InChI InChI=1S/C8H8N2O5S3/c9-18(14,15)6-1-3-8(17-6)16-4(2-5(11)12)7(13)10-3/h1,4H,2H2,(H,10,13)(H,11,12)(H2,9,14,15)
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 48n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50043910
PNG
(3-(2-Hydroxy-ethyl)-2,3-dihydro-1H-thieno[2,3-b][1...)
Show SMILES NS(=O)(=O)c1cc2NCC(CCO)Sc2s1
Show InChI InChI=1S/C8H12N2O3S3/c9-16(12,13)7-3-6-8(15-7)14-5(1-2-11)4-10-6/h3,5,10-11H,1-2,4H2,(H2,9,12,13)
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 109n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for ability to compete with dansylamide for binding to human erythrocyte carbonic-anhydrase-II (HCA-II)

J Med Chem 37: 240-7 (1994)


BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%