| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 25 | Yes |
Popular Name: 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3…
| 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) | -1.92 | -3.12 | -81.78 | 6 | 10 | 0 | 171 | 387.443 | 9 | ↓ |
| Hi High (pH 8-9.5) | -1.92 | -2.68 | -116.21 | 5 | 10 | -1 | 168 | 386.435 | 9 | ↓ |
| Hi High (pH 8-9.5) | -1.92 | -2.21 | -99.52 | 6 | 10 | 0 | 170 | 387.443 | 9 | ↓ |
| Mid Mid (pH 6-8) | -1.92 | -3.12 | -53.07 | 6 | 10 | 0 | 171 | 387.443 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.92 | -1.84 | -120.52 | 7 | 10 | 1 | 175 | 388.451 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 56 | 0.41 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 7 | 0.46 | Binding ≤ 10μM |
| CAH4-1-E | Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic | Eukaryotes | 12 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 56 | 0.41 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 7 | 0.46 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 12 | 0.44 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 56 | 0.41 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 7 | 0.46 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 12 | 0.44 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
