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9 similar compounds to monomer 50415855

Compile data set for download or QSAR
Wt: 603.8
BDBM50114215
Wt: 619.8
BDBM50114222
Wt: 587.8
BDBM50114145
Wt: 613.7
BDBM50114135
Wt: 603.8
BDBM50114142
Wt: 603.8
BDBM50114133
Wt: 286.3
BDBM50080687
Wt: 300.3
BDBM50080680
Wt: 355.4
BDBM50108578

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50114215,50114222,50114145,50114135,50114142,50114133,50080687,50080680,50108578   
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 2


(Homo sapiens (Human))
BDBM50114215
PNG
((R)-4-((5S,6R,8S,9S,12R,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25+,28+,30+,31-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50114135
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-10,13-Dimethyl-3,7...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Show InChI InChI=1S/C31H39N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,20-22,28H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,20-,21+,22+,28+,30+,31-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50114145
PNG
((1R,2R)-4-((8S,9S,12R,14R,17S)-3-(R)-Hydroxy-10,13...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O4S2/c1-18(4-11-28(36)33-20-6-10-26-27(17-20)39-29(34-26)40(32,37)38)23-8-9-24-22-7-5-19-16-21(35)12-14-30(19,2)25(22)13-15-31(23,24)3/h6,10,17-19,21-25,35H,4-5,7-9,11-16H2,1-3H3,(H,33,36)(H2,32,37,38)/t18-,19-,21-,22+,23-,24+,25+,30+,31-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50114222
PNG
((R)-4-((5S,6R,8S,9R,10S,11S,14S,17R)-3,7,12-Trihyd...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,19-22,24,26,28,35-37H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,19-,20-,21+,22+,24-,26+,28+,30+,31-/m1/s1
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50080680
PNG
(2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-ac...)
Show SMILES CNCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N4O3S2/c1-12-5-9(15)13-6-2-3-7-8(4-6)18-10(14-7)19(11,16)17/h2-4,12H,5H2,1H3,(H,13,15)(H2,11,16,17)
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5n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50114133
PNG
((R)-4-((5S,6R,8S,9S,12S,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25-,28+,30+,31-/m1/s1
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5.60n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50114142
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-3,12-Di(R)-hydroxy...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-11-28(37)33-19-6-10-25-26(15-19)40-29(34-25)41(32,38)39)22-8-9-23-21-7-5-18-14-20(35)12-13-30(18,2)24(21)16-27(36)31(22,23)3/h6,10,15,17-18,20-24,27,35-36H,4-5,7-9,11-14,16H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1
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6.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114135
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-10,13-Dimethyl-3,7...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Show InChI InChI=1S/C31H39N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,20-22,28H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,20-,21+,22+,28+,30+,31-/m1/s1
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7n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50108578
PNG
(2-Propyl-pentanoic acid (2-sulfamoyl-benzothiazol-...)
Show SMILES CCCC(CCC)C(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N3O3S2/c1-3-5-10(6-4-2)14(19)17-11-7-8-12-13(9-11)22-15(18-12)23(16,20)21/h7-10H,3-6H2,1-2H3,(H,17,19)(H2,16,20,21)
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7n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on human Carbonic anhydrase II


J Med Chem 45: 312-20 (2002)


Article DOI: 10.1021/jm0109199
BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114215
PNG
((R)-4-((5S,6R,8S,9S,12R,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25+,28+,30+,31-/m1/s1
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114145
PNG
((1R,2R)-4-((8S,9S,12R,14R,17S)-3-(R)-Hydroxy-10,13...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O4S2/c1-18(4-11-28(36)33-20-6-10-26-27(17-20)39-29(34-26)40(32,37)38)23-8-9-24-22-7-5-19-16-21(35)12-14-30(19,2)25(22)13-15-31(23,24)3/h6,10,17-19,21-25,35H,4-5,7-9,11-16H2,1-3H3,(H,33,36)(H2,32,37,38)/t18-,19-,21-,22+,23-,24+,25+,30+,31-/m1/s1
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM50080687
PNG
(2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamid...)
Show SMILES NCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N4O3S2/c10-4-8(14)12-5-1-2-6-7(3-5)17-9(13-6)18(11,15)16/h1-3H,4,10H2,(H,12,14)(H2,11,15,16)
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9n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase II (CA2)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50080680
PNG
(2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-ac...)
Show SMILES CNCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N4O3S2/c1-12-5-9(15)13-6-2-3-7-8(4-6)18-10(14-7)19(11,16)17/h2-4,12H,5H2,1H3,(H,13,15)(H2,11,16,17)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114222
PNG
((R)-4-((5S,6R,8S,9R,10S,11S,14S,17R)-3,7,12-Trihyd...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,19-22,24,26,28,35-37H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,19-,20-,21+,22+,24-,26+,28+,30+,31-/m1/s1
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114142
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-3,12-Di(R)-hydroxy...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-11-28(37)33-19-6-10-25-26(15-19)40-29(34-25)41(32,38)39)22-8-9-23-21-7-5-18-14-20(35)12-13-30(18,2)24(21)16-27(36)31(22,23)3/h6,10,15,17-18,20-24,27,35-36H,4-5,7-9,11-14,16H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1
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12n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50114133
PNG
((R)-4-((5S,6R,8S,9S,12S,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25-,28+,30+,31-/m1/s1
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13n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50080680
PNG
(2-Methylamino-N-(2-sulfamoyl-benzothiazol-6-yl)-ac...)
Show SMILES CNCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C10H12N4O3S2/c1-12-5-9(15)13-6-2-3-7-8(4-6)18-10(14-7)19(11,16)17/h2-4,12H,5H2,1H3,(H,13,15)(H2,11,16,17)
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14n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50108578
PNG
(2-Propyl-pentanoic acid (2-sulfamoyl-benzothiazol-...)
Show SMILES CCCC(CCC)C(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N3O3S2/c1-3-5-10(6-4-2)14(19)17-11-7-8-12-13(9-11)22-15(18-12)23(16,20)21/h7-10H,3-6H2,1-2H3,(H,17,19)(H2,16,20,21)
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16n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on bovine Carbonic anhydrase IV


J Med Chem 45: 312-20 (2002)


Article DOI: 10.1021/jm0109199
BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50080687
PNG
(2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamid...)
Show SMILES NCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N4O3S2/c10-4-8(14)12-5-1-2-6-7(3-5)17-9(13-6)18(11,15)16/h1-3H,4,10H2,(H,12,14)(H2,11,15,16)
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17n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114215
PNG
((R)-4-((5S,6R,8S,9S,12R,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25+,28+,30+,31-/m1/s1
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30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114222
PNG
((R)-4-((5S,6R,8S,9R,10S,11S,14S,17R)-3,7,12-Trihyd...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,19-22,24,26,28,35-37H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,19-,20-,21+,22+,24-,26+,28+,30+,31-/m1/s1
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35n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114135
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-10,13-Dimethyl-3,7...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Show InChI InChI=1S/C31H39N3O6S2/c1-16(4-9-27(38)33-18-5-8-23-25(14-18)41-29(34-23)42(32,39)40)20-6-7-21-28-22(15-26(37)31(20,21)3)30(2)11-10-19(35)12-17(30)13-24(28)36/h5,8,14,16-17,20-22,28H,4,6-7,9-13,15H2,1-3H3,(H,33,38)(H2,32,39,40)/t16-,17+,20-,21+,22+,28+,30+,31-/m1/s1
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39n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114145
PNG
((1R,2R)-4-((8S,9S,12R,14R,17S)-3-(R)-Hydroxy-10,13...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O4S2/c1-18(4-11-28(36)33-20-6-10-26-27(17-20)39-29(34-26)40(32,37)38)23-8-9-24-22-7-5-19-16-21(35)12-14-30(19,2)25(22)13-15-31(23,24)3/h6,10,17-19,21-25,35H,4-5,7-9,11-16H2,1-3H3,(H,33,36)(H2,32,37,38)/t18-,19-,21-,22+,23-,24+,25+,30+,31-/m1/s1
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48n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114142
PNG
((R)-4-((8S,10S,12S,14R,15R,17S)-3,12-Di(R)-hydroxy...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-11-28(37)33-19-6-10-25-26(15-19)40-29(34-25)41(32,38)39)22-8-9-23-21-7-5-18-14-20(35)12-13-30(18,2)24(21)16-27(36)31(22,23)3/h6,10,15,17-18,20-24,27,35-36H,4-5,7-9,11-14,16H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1
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56n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50114133
PNG
((R)-4-((5S,6R,8S,9S,12S,14R,17S)-7-Hydroxy-3-(R)-h...)
Show SMILES C[C@H](CCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C31H45N3O5S2/c1-17(4-9-27(37)33-19-5-8-24-26(16-19)40-29(34-24)41(32,38)39)21-6-7-22-28-23(11-13-31(21,22)3)30(2)12-10-20(35)14-18(30)15-25(28)36/h5,8,16-18,20-23,25,28,35-36H,4,6-7,9-15H2,1-3H3,(H,33,37)(H2,32,38,39)/t17-,18+,20-,21-,22+,23+,25-,28+,30+,31-/m1/s1
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62n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant carbonic anhydrase I (CA1)


Bioorg Med Chem Lett 12: 1551-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00252-4
BindingDB Entry DOI: 10.7270/Q2B56K7W
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM50108578
PNG
(2-Propyl-pentanoic acid (2-sulfamoyl-benzothiazol-...)
Show SMILES CCCC(CCC)C(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C15H21N3O3S2/c1-3-5-10(6-4-2)14(19)17-11-7-8-12-13(9-11)22-15(18-12)23(16,20)21/h7-10H,3-6H2,1-2H3,(H,17,19)(H2,16,20,21)
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62n/an/an/an/an/an/an/an/a



University of Namur

Curated by ChEMBL


Assay Description
Inhibitory effect on human carbonic anhydrase I


J Med Chem 45: 312-20 (2002)


Article DOI: 10.1021/jm0109199
BindingDB Entry DOI: 10.7270/Q2ZP46TZ
More data for this
Ligand-Target Pair
Carbonic Anhydrase IV


(Bos taurus (bovine))
BDBM50080687
PNG
(2-Amino-N-(2-sulfamoyl-benzothiazol-6-yl)-acetamid...)
Show SMILES NCC(=O)Nc1ccc2nc(sc2c1)S(N)(=O)=O
Show InChI InChI=1S/C9H10N4O3S2/c10-4-8(14)12-5-1-2-6-7(3-5)17-9(13-6)18(11,15)16/h1-3H,4,10H2,(H,12,14)(H2,11,15,16)
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72n/an/an/an/an/an/an/an/a



Universit£ degli Studi

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes


J Med Chem 42: 3690-700 (1999)


Article DOI: 10.1021/jm9901879
BindingDB Entry DOI: 10.7270/Q26Q1XXC
More data for this
Ligand-Target Pair