| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 19 | No |
Popular Name: 2-[[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxo-ethyl]amino]acetic 2-[[2-[(3-methyl-5-sulfamoyl-1,3…
None
| 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) | -2.42 | -3.83 | -62.16 | 4 | 10 | 0 | 163 | 309.329 | 5 | ↓ |
| Hi High (pH 8-9.5) | -2.42 | -5.19 | -58.53 | 3 | 10 | -1 | 158 | 308.321 | 5 | ↓ |
| Lo Low (pH 4.5-6) | -2.42 | -4.46 | -45.3 | 4 | 10 | 0 | 164 | 309.329 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 710 | 0.45 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 13 | 0.58 | Binding ≤ 10μM |
| CAH4-12-E | Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic | Eukaryotes | 120 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 710 | 0.45 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 13 | 0.58 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 120 | 0.51 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 710 | 0.45 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 13 | 0.58 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 120 | 0.51 | 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 |
