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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 1529   
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))
BDBM11929
PNG
(2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfon...)
Show SMILES Cc1ccc(CNS(=O)(=O)c2ccc(s2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
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n/an/an/a 0.460n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11930
PNG
(2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfo...)
Show SMILES COc1ccc(CNS(=O)(=O)c2ccc(s2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
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n/an/an/a 0.490n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11931
PNG
(2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonami...)
Show SMILES NS(=O)(=O)c1ccc(s1)S(=O)(=O)NCc1cccs1
Show InChI InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
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n/an/an/a 0.830n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11932
PNG
(3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO...)
Show SMILES NS(=O)(=O)c1cc2C(O)CN(Cc3cccs3)S(=O)(=O)c2s1
Show InChI InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)
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n/an/an/a 0.200n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11933
PNG
(3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIEN...)
Show SMILES COc1ccc(cc1)N1CC(O)c2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)
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n/an/an/a 0.160n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11938
PNG
(2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE...)
Show SMILES COc1cccc(c1)N1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O |c:10|
Show InChI InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
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n/an/an/a 0.130n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10885
PNG
((4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-...)
Show SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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PubMed
n/an/an/a 0.130n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11935
PNG
(2-(3-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1,7,2-thien...)
Show SMILES COc1cccc(c1)N1CCc2cc(sc2S1(=O)=O)S(N)(=O)=O
Show InChI InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
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n/an/an/a 0.100n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11936
PNG
((4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo...)
Show SMILES CN[C@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
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n/an/an/a 0.100n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11937
PNG
((4S)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo...)
Show SMILES CN[C@@H]1CN(c2cccc(OC)c2)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1
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n/an/an/a 1.70n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM11934
PNG
((4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-2...)
Show SMILES CCN[C@H]1CN(CCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O |r|
Show InChI InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
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PubMed
n/an/an/a 0.320n/an/an/a7.437



University of Pennsylvania



Assay Description
The binding of test compounds to purified human erythrocyte carbonic anhydrase II was determined by a fluorescence competition assay using a Perkin-E...


Protein Sci 7: 2483-9 (1998)


Article DOI: 10.1002/pro.5560071201
BindingDB Entry DOI: 10.7270/Q27W69FK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)