| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 1st, 2006 | 11 | Yes |
Popular Name: 1,3,4-Thiadiazole-2-sulfonamide, 4,5-dihydro-5-imino-4-methyl- (9CI) 1,3,4-Thiadiazole-2-sulfonamide,…
Find On: PubMed — Wikipedia — Google
CAS Number: 86029-46-1
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| Mid Mid (pH 6-8) | -1.32 | -4.01 | -9.54 | 3 | 6 | 0 | 102 | 194.241 | 1 | ↓ |
| Mid Mid (pH 6-8) | -1.32 | -4 | -10.43 | 3 | 6 | 0 | 102 | 194.241 | 1 | ↓ |
| Mid Mid (pH 6-8) | -4.44 | -3.84 | -39.75 | 4 | 6 | 1 | 103 | 195.249 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYNT-2-B | Carbonic Anhydrase (cluster #2 Of 3), Bacterial | Bacteria | 2380 | 0.72 | Binding ≤ 10μM |
| B5SU02-5-E | Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic | Eukaryotes | 92 | 0.90 | Binding ≤ 10μM |
| C0IX24-4-E | Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic | Eukaryotes | 357 | 0.82 | Binding ≤ 10μM |
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 9300 | 0.64 | Binding ≤ 10μM |
| CAH12-8-E | Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic | Eukaryotes | 4 | 1.07 | Binding ≤ 10μM |
| CAH14-7-E | Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic | Eukaryotes | 245 | 0.84 | Binding ≤ 10μM |
| CAH15-6-E | Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 49 | 0.93 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 19 | 0.98 | Binding ≤ 10μM |
| CAH4-12-E | Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic | Eukaryotes | 355 | 0.82 | Binding ≤ 10μM |
| CAH5A-2-E | Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic | Eukaryotes | 2160 | 0.72 | Binding ≤ 10μM |
| CAH5B-2-E | Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic | Eukaryotes | 2075 | 0.72 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 740 | 0.78 | Binding ≤ 10μM |
| CAH7-7-E | Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic | Eukaryotes | 4 | 1.07 | Binding ≤ 10μM |
| CAH9-10-E | Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic | Eukaryotes | 30 | 0.96 | Binding ≤ 10μM |
| CAN-3-F | Carbonic Anhydrase (cluster #3 Of 3), Fungal | Fungi | 360 | 0.82 | Binding ≤ 10μM |
| Q5AJ71-3-F | Carbonic Anhydrase (cluster #3 Of 4), Fungal | Fungi | 19 | 0.98 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 91.9 | 0.90 | Binding ≤ 1μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 19 | 0.98 | Binding ≤ 1μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 360 | 0.82 | Binding ≤ 1μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 357 | 0.82 | Binding ≤ 1μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 494 | 0.80 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 49 | 0.93 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 19 | 0.98 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 355 | 0.82 | Binding ≤ 1μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 355 | 0.82 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 30 | 0.96 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 740 | 0.78 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 4.3 | 1.06 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4 | 1.07 | Binding ≤ 1μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 245 | 0.84 | Binding ≤ 1μM |
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 91.9 | 0.90 | Binding ≤ 10μM |
| CYNT_MYCTU | O53573 | Carbonic Anhydrase, Myctu | 2380 | 0.72 | Binding ≤ 10μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 1368 | 0.75 | Binding ≤ 10μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 357 | 0.82 | Binding ≤ 10μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 360 | 0.82 | Binding ≤ 10μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 494 | 0.80 | Binding ≤ 10μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 49 | 0.93 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 9300 | 0.64 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 19 | 0.98 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 355 | 0.82 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 355 | 0.82 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 30 | 0.96 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 2160 | 0.72 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 2075 | 0.72 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 740 | 0.78 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 4.3 | 1.06 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4 | 1.07 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 245 | 0.84 | Binding ≤ 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.