| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 25 | Yes |
Popular Name: (1S)-6,7-dimethoxy-1-(p-tolyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (1S)-6,7-dimethoxy-1-(p-tolyl)-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) | 2.34 | 3.96 | -13.54 | 2 | 6 | 0 | 82 | 362.451 | 4 | ↓ |
| Mid Mid (pH 6-8) | 2.34 | 4.45 | -46.66 | 1 | 6 | -1 | 79 | 361.443 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 3490 | 0.31 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 7050 | 0.29 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 6750 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3490 | 0.31 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 6750 | 0.29 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 7050 | 0.29 | 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 |
