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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'schwam' and Initial = 'h'   
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
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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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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012229
PNG
(5-Thiomorpholin-4-ylmethyl-thieno[2,3-b]thiophene-...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1
Show InChI InChI=1S/C11H14N2O2S4/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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0.440n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10882
PNG
(6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...)
Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
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0.490n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...


J Med Chem 30: 591-7 (1987)


Article DOI: 10.1021/jm00387a002
BindingDB Entry DOI: 10.7270/Q2KW5GMM
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)


Article DOI: 10.1021/jm00028a006
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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0.610n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017729
PNG
(4-Ethylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)
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0.690n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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0.700n/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)


Article DOI: 10.1021/jm00028a006
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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0.700n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation for 4 min at 37 degree C


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50367851
PNG
(CHEMBL1788291)
Show SMILES CCN[C@H]1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C9H14N2O4S3/c1-2-11-7-3-4-17(12,13)9-6(7)5-8(16-9)18(10,14)15/h5,7,11H,2-4H2,1H3,(H2,10,14,15)/t7-/m0/s1
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0.820n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012211
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[3,...)
Show SMILES COCCN(CCOC)Cc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-10-7-11-12(20-10)8-13(21-11)22(14,16)17/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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0.950n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012231
PNG
(5-Morpholin-4-ylmethyl-thieno[2,3-b]thiophene-2-su...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2s1
Show InChI InChI=1S/C11H14N2O3S3/c12-19(14,15)10-6-8-5-9(17-11(8)18-10)7-13-1-3-16-4-2-13/h5-6H,1-4,7H2,(H2,12,14,15)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012209
PNG
(5-{[Bis-(2-methoxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES COCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-18-5-3-15(4-6-19-2)9-11-7-10-8-12(22(14,16)17)21-13(10)20-11/h7-8H,3-6,9H2,1-2H3,(H2,14,16,17)
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1n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017728
PNG
(7,7-Dioxo-4-propylamino-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C10H16N2O4S3/c1-2-4-12-8-3-5-18(13,14)10-7(8)6-9(17-10)19(11,15)16/h6,8,12H,2-5H2,1H3,(H2,11,15,16)
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1.10n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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1.20n/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


J Med Chem 35: 3027-33 (1992)


Article DOI: 10.1021/jm00094a016
BindingDB Entry DOI: 10.7270/Q2GX49H7
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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024220
PNG
(7-Oxo-6,7-dihydro-5H-thieno[3,2-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2SCCC(=O)c2s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-5-7(13-6)4(9)1-2-12-5/h3H,1-2H2,(H2,8,10,11)
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)


Article DOI: 10.1021/jm00387a002
BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003252
PNG
(4-(4-Morpholin-4-ylmethyl-benzenesulfonyl)-thiophe...)
Show SMILES NS(=O)(=O)c1cc(cs1)S(=O)(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C15H18N2O5S3/c16-25(20,21)15-9-14(11-23-15)24(18,19)13-3-1-12(2-4-13)10-17-5-7-22-8-6-17/h1-4,9,11H,5-8,10H2,(H2,16,20,21)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


Article DOI: 10.1021/jm00099a010
BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012227
PNG
(5-{[Bis-(1-methyl-2-oxo-ethyl)-amino]-methyl}-thie...)
Show SMILES CC(C=O)N(Cc1cc2cc(sc2s1)S(N)(=O)=O)C(C)C=O
Show InChI InChI=1S/C13H16N2O4S3/c1-8(6-16)15(9(2)7-17)5-11-3-10-4-12(22(14,18)19)21-13(10)20-11/h3-4,6-9H,5H2,1-2H3,(H2,14,18,19)
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1.49n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017726
PNG
(4-Butylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*...)
Show SMILES CCCCNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C11H18N2O4S3/c1-2-3-5-13-9-4-6-19(14,15)11-8(9)7-10(18-11)20(12,16)17/h7,9,13H,2-6H2,1H3,(H2,12,16,17)
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1.80n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012208
PNG
(5-{1-[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethy...)
Show SMILES COCCOCCN(CCOC)C(C)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C16H26N2O5S3/c1-12(18(4-6-21-2)5-7-23-9-8-22-3)14-10-13-11-15(26(17,19)20)25-16(13)24-14/h10-12H,4-9H2,1-3H3,(H2,17,19,20)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012207
PNG
(5-{[[2-(2-Methoxy-ethoxy)-ethyl]-(2-methoxy-ethyl)...)
Show SMILES COCCOCCN(CCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C15H24N2O5S3/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)24-15(12)23-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012232
PNG
(5-[(2-Methylsulfanyl-ethylamino)-methyl]-thieno[2,...)
Show SMILES CSCCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O2S4/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012225
PNG
(5-[(2-Fluoro-ethylamino)-methyl]-thieno[2,3-b]thio...)
Show SMILES NS(=O)(=O)c1cc2cc(CNCCF)sc2s1
Show InChI InChI=1S/C9H11FN2O2S3/c10-1-2-12-5-7-3-6-4-8(17(11,13)14)16-9(6)15-7/h3-4,12H,1-2,5H2,(H2,11,13,14)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012217
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES CS(=O)CCNC(=O)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N2O4S4/c1-19(14)3-2-12-9(13)7-4-6-5-8(20(11,15)16)18-10(6)17-7/h4-5H,2-3H2,1H3,(H,12,13)(H2,11,15,16)
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2n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017732
PNG
(4-Methylamino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda...)
Show SMILES CNC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C8H12N2O4S3/c1-10-6-2-3-16(11,12)8-5(6)4-7(15-8)17(9,13)14/h4,6,10H,2-3H2,1H3,(H2,9,13,14)
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2.30n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003246
PNG
(4-(3-Dimethylaminomethyl-4-hydroxy-benzenesulfonyl...)
Show SMILES CN(C)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C13H16N2O6S2/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20)
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2.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


Article DOI: 10.1021/jm00099a010
BindingDB Entry DOI: 10.7270/Q2ZG6SV4
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


J Med Chem 35: 3027-33 (1992)


Article DOI: 10.1021/jm00094a016
BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012236
PNG
(5-({Bis-[2-(2-methoxy-ethoxy)-ethyl]-amino}-methyl...)
Show SMILES COCCOCCN(CCOCCOC)Cc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C17H28N2O6S3/c1-22-7-9-24-5-3-19(4-6-25-10-8-23-2)13-15-11-14-12-16(28(18,20)21)27-17(14)26-15/h11-12H,3-10,13H2,1-2H3,(H2,18,20,21)
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2.77n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for in vitro binding affinity against human Carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012219
PNG
(5-[(2-Methoxy-ethylamino)-methyl]-thieno[3,2-b]thi...)
Show SMILES COCCNCc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S3/c1-15-3-2-12-6-7-4-8-9(16-7)5-10(17-8)18(11,13)14/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012220
PNG
(5-(Isobutylamino-methyl)-thieno[3,2-b]thiophene-2-...)
Show SMILES CC(C)CNCc1cc2sc(cc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O2S3/c1-7(2)5-13-6-8-3-9-10(16-8)4-11(17-9)18(12,14)15/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012215
PNG
(5-{[Bis-(2-hydroxy-ethyl)-amino]-methyl}-thieno[2,...)
Show SMILES NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1
Show InChI InChI=1S/C11H16N2O4S3/c12-20(16,17)10-6-8-5-9(18-11(8)19-10)7-13(1-3-14)2-4-15/h5-6,14-15H,1-4,7H2,(H2,12,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012210
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)NCC(O)CO
Show InChI InChI=1S/C10H12N2O5S3/c11-20(16,17)8-2-5-1-7(18-10(5)19-8)9(15)12-3-6(14)4-13/h1-2,6,13-14H,3-4H2,(H,12,15)(H2,11,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012226
PNG
(5-(1-Oxo-1lambda*4*-thiomorpholin-4-ylmethyl)-thie...)
Show SMILES NS(=O)(=O)c1cc2cc(CN3CCS(=O)CC3)sc2s1
Show InChI InChI=1S/C11H14N2O3S4/c12-20(15,16)10-6-8-5-9(17-11(8)18-10)7-13-1-3-19(14)4-2-13/h5-6H,1-4,7H2,(H2,12,15,16)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012221
PNG
(5-{1-[2-(2-Methoxy-ethoxy)-ethylamino]-ethyl}-thie...)
Show SMILES COCCOCCNC(C)c1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C13H20N2O4S3/c1-9(15-3-4-19-6-5-18-2)11-7-10-8-12(22(14,16)17)21-13(10)20-11/h7-9,15H,3-6H2,1-2H3,(H2,14,16,17)
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3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024224
PNG
(7,7-Dioxo-4,5,6,7-tetrahydro-7lambda*6*-thieno[2,3...)
Show SMILES NS(=O)(=O)c1cc2CCCS(=O)(=O)c2s1
Show InChI InChI=1S/C7H9NO4S3/c8-15(11,12)6-4-5-2-1-3-14(9,10)7(5)13-6/h4H,1-3H2,(H2,8,11,12)
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3.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding to human erythrocyte carbonic anhydrase was determined by fluorescence competition assay employing the fluorescent CA inhibitor dans...


J Med Chem 30: 591-7 (1987)


Article DOI: 10.1021/jm00387a002
BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003247
PNG
(4-(4-Morpholin-4-ylmethyl-benzoyl)-thiophene-2-sul...)
Show SMILES NS(=O)(=O)c1cc(cs1)C(=O)c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C16H18N2O4S2/c17-24(20,21)15-9-14(11-23-15)16(19)13-3-1-12(2-4-13)10-18-5-7-22-8-6-18/h1-4,9,11H,5-8,10H2,(H2,17,20,21)
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested in vitro for binding affinity against human carbonic anhydrase II; (ki*10e-9)


J Med Chem 35: 3822-31 (1992)


Article DOI: 10.1021/jm00099a010
BindingDB Entry DOI: 10.7270/Q2ZG6SV4
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


J Med Chem 35: 3027-33 (1992)


Article DOI: 10.1021/jm00094a016
BindingDB Entry DOI: 10.7270/Q2GX49H7
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)


Article DOI: 10.1021/jm00028a006
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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
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


J Med Chem 35: 3027-33 (1992)


Article DOI: 10.1021/jm00094a016
BindingDB Entry DOI: 10.7270/Q2GX49H7
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50024221
PNG
(4-Oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulf...)
Show SMILES NS(=O)(=O)c1cc2c(SCCC2=O)s1
Show InChI InChI=1S/C7H7NO3S3/c8-14(10,11)6-3-4-5(9)1-2-12-7(4)13-6/h3H,1-2H2,(H2,8,10,11)
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3.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 591-7 (1987)


Article DOI: 10.1021/jm00387a002
BindingDB Entry DOI: 10.7270/Q2KW5GMM
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50017731
PNG
(4-Amino-7,7-dioxo-4,5,6,7-tetrahydro-7lambda*6*-th...)
Show SMILES NC1CCS(=O)(=O)c2sc(cc12)S(N)(=O)=O
Show InChI InChI=1S/C7H10N2O4S3/c8-5-1-2-15(10,11)7-4(5)3-6(14-7)16(9,12)13/h3,5H,1-2,8H2,(H2,9,12,13)
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3.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II


J Med Chem 32: 2510-3 (1989)


Article DOI: 10.1021/jm00132a003
BindingDB Entry DOI: 10.7270/Q29W0G22
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50003244
PNG
(4-(3-Diethylaminomethyl-4-hydroxy-benzenesulfonyl)...)
Show SMILES CCN(CC)Cc1cc(ccc1O)S(=O)(=O)c1coc(c1)S(N)(=O)=O
Show InChI InChI=1S/C15H20N2O6S2/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase II


J Med Chem 35: 3822-31 (1992)


Article DOI: 10.1021/jm00099a010
BindingDB Entry DOI: 10.7270/Q2ZG6SV4
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012213
PNG
(5-[(2-Methoxy-ethylamino)-methyl]-thieno[2,3-b]thi...)
Show SMILES COCCNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C10H14N2O3S3/c1-15-3-2-12-6-8-4-7-5-9(18(11,13)14)17-10(7)16-8/h4-5,12H,2-3,6H2,1H3,(H2,11,13,14)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012218
PNG
(5-(Isobutylamino-methyl)-thieno[2,3-b]thiophene-2-...)
Show SMILES CC(C)CNCc1cc2cc(sc2s1)S(N)(=O)=O
Show InChI InChI=1S/C11H16N2O2S3/c1-7(2)5-13-6-9-3-8-4-10(18(12,14)15)17-11(8)16-9/h3-4,7,13H,5-6H2,1-2H3,(H2,12,14,15)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50012233
PNG
(5-Sulfamoyl-thieno[2,3-b]thiophene-2-carboxylic ac...)
Show SMILES NS(=O)(=O)c1cc2cc(sc2s1)C(=O)NCCN1CCSCC1
Show InChI InChI=1S/C13H17N3O3S4/c14-23(18,19)11-8-9-7-10(21-13(9)22-11)12(17)15-1-2-16-3-5-20-6-4-16/h7-8H,1-6H2,(H,15,17)(H2,14,18,19)
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4n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human carbonic anhydrase II


J Med Chem 34: 1805-18 (1991)

Checked by Author
Article DOI: 10.1021/jm00110a008
BindingDB Entry DOI: 10.7270/Q25D8SFP
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)


Article DOI: 10.1021/jm00028a006
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)


Article DOI: 10.1021/jm00028a006
BindingDB Entry DOI: 10.7270/Q2N29XKD
More data for this
Ligand-Target Pair
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