| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 16 | Yes |
2-Benzothiazolesulfonamide, 6-ethoxy-
4-27-00-04404 (Beilstein Handbook Reference)
452-35-7; Cardrase (TN); D02441; Ethoxzolamide
6-(ethyloxy)-1,3-benzothiazole-2-sulfonamide
6-Ethoxy-1,3-benzothiazole-2-sulfonamide
6-Ethoxy-1,3-benzothiazole-2-sulfonamide;Ethoxazolamide;Ethoxyzolamide;Etoxzolamide
6-Ethoxy-2-benzothiazolesulfonamide
6-Ethoxy-benzothiazole-2-sulfonic acid amide
6-Ethoxybenzothiazole-2-sulfonamide
6-Ethoxybenzothiazole-2-sulphonamide
6-Ethoxybenzo[d]thiazole-2-sulfonamide
InChI=1/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
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.76 | -0.91 | -11.89 | 2 | 5 | 0 | 82 | 258.324 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.76 | -0.43 | -46.1 | 1 | 5 | -1 | 80 | 257.316 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.76 | 0 | -24.43 | 2 | 5 | 0 | 81 | 258.324 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.88e-01 g/l | DrugBank-approved |
| Therapy | carbonic anhydrase inhibitor, antiulcer, antiglaucoma | SMDC Pharmakon |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH-1-A | Carbonic Anhydrase (cluster #1 Of 2), Archaea | Archaea | 740 | 0.54 | Binding ≤ 10μM |
| Q50565-1-A | Carbonic Anhydrase (cluster #1 Of 1), Archaea | Archaea | 5350 | 0.46 | Binding ≤ 10μM |
| CYNT-2-B | Carbonic Anhydrase (cluster #2 Of 3), Bacterial | Bacteria | 27 | 0.66 | Binding ≤ 10μM |
| Y1284-1-B | Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial | Bacteria | 1030 | 0.52 | Binding ≤ 10μM |
| B5SU02-5-E | Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic | Eukaryotes | 39 | 0.65 | Binding ≤ 10μM |
| C0IX24-4-E | Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic | Eukaryotes | 105 | 0.61 | Binding ≤ 10μM |
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 25 | 0.67 | Binding ≤ 10μM |
| CAH12-8-E | Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic | Eukaryotes | 22 | 0.67 | Binding ≤ 10μM |
| CAH13-2-E | Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic | Eukaryotes | 50 | 0.64 | Binding ≤ 10μM |
| CAH14-7-E | Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic | Eukaryotes | 25 | 0.67 | Binding ≤ 10μM |
| CAH15-6-E | Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 58 | 0.63 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 8000 | 0.45 | Binding ≤ 10μM |
| CAH3-5-E | Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic | Eukaryotes | 5000 | 0.46 | Binding ≤ 10μM |
| CAH4-12-E | Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic | Eukaryotes | 13 | 0.69 | Binding ≤ 10μM |
| CAH5A-2-E | Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic | Eukaryotes | 25 | 0.67 | Binding ≤ 10μM |
| CAH5B-2-E | Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic | Eukaryotes | 2 | 0.76 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 43 | 0.64 | Binding ≤ 10μM |
| CAH7-7-E | Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic | Eukaryotes | 1 | 0.79 | Binding ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic | Eukaryotes | 50 | 0.64 | Binding ≤ 10μM |
| CAH1-3-E | Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic | Eukaryotes | 25 | 0.67 | Functional ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.71 | Functional ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.64 | Functional ≤ 10μM |
| CAN-3-F | Carbonic Anhydrase (cluster #3 Of 3), Fungal | Fungi | 98 | 0.61 | Binding ≤ 10μM |
| Q5AJ71-3-F | Carbonic Anhydrase (cluster #3 Of 4), Fungal | Fungi | 8 | 0.71 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 39.4 | 0.65 | Binding ≤ 1μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 8 | 0.71 | Binding ≤ 1μM |
| CYNT_MYCTU | O53573 | Carbonic Anhydrase, Myctu | 27 | 0.66 | Binding ≤ 1μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 98.4 | 0.61 | Binding ≤ 1μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 105 | 0.61 | Binding ≤ 1μM |
| CAH_METTE | P40881 | Carbonic Anhydrase, Mette | 200 | 0.59 | Binding ≤ 1μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 155 | 0.60 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 58 | 0.63 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 20 | 0.67 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 38 | 0.65 | Binding ≤ 1μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 93 | 0.62 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 13 | 0.69 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 34 | 0.65 | Binding ≤ 1μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 2 | 0.76 | Binding ≤ 1μM |
| CAH5A_MOUSE | P23589 | Carbonic Anhydrase VA, Mouse | 47 | 0.64 | Binding ≤ 1μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 19 | 0.68 | Binding ≤ 1μM |
| CAH5B_MOUSE | Q9QZA0 | Carbonic Anhydrase VB, Mouse | 47 | 0.64 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 43 | 0.64 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 0.78 | 0.80 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 22 | 0.67 | Binding ≤ 1μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 50 | 0.64 | Binding ≤ 1μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 2.5 | 0.75 | Binding ≤ 1μM |
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 39.4 | 0.65 | Binding ≤ 10μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 1070 | 0.52 | Binding ≤ 10μM |
| Q50565_METTH | Q50565 | Carbonic Anhydrase, Metth | 5350 | 0.46 | Binding ≤ 10μM |
| CYNT_MYCTU | O53573 | Carbonic Anhydrase, Myctu | 27 | 0.66 | Binding ≤ 10μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 98.4 | 0.61 | Binding ≤ 10μM |
| CAH_METTE | P40881 | Carbonic Anhydrase, Mette | 200 | 0.59 | Binding ≤ 10μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 105 | 0.61 | Binding ≤ 10μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 155 | 0.60 | Binding ≤ 10μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 58 | 0.63 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1200 | 0.52 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 38 | 0.65 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 5000 | 0.46 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 93 | 0.62 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 13 | 0.69 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 34 | 0.65 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 2 | 0.76 | Binding ≤ 10μM |
| CAH5A_MOUSE | P23589 | Carbonic Anhydrase VA, Mouse | 47 | 0.64 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 19 | 0.68 | Binding ≤ 10μM |
| CAH5B_MOUSE | Q9QZA0 | Carbonic Anhydrase VB, Mouse | 47 | 0.64 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 43 | 0.64 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 0.78 | 0.80 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 22 | 0.67 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 50 | 0.64 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 2.5 | 0.75 | Binding ≤ 10μM |
| Y1284_MYCTU | P64797 | Uncharacterized Protein Rv1284/MT1322, Myctu | 1030 | 0.52 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 25 | 0.67 | Functional ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 8 | 0.71 | Functional ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 50 | 0.64 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.