| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 24 | No |
| 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) | 2.54 | -4.79 | -15.28 | 2 | 5 | 0 | 86 | 349.452 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 37 | 0.43 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 9 | 0.47 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 30 | 0.44 | Binding ≤ 10μM |
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2600 | 0.33 | Binding ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3700 | 0.32 | Binding ≤ 10μM |
| STS-1-E | Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 93 | 0.41 | Binding ≤ 10μM |
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic | Eukaryotes | 37 | 0.43 | Functional ≤ 10μM |
| CAH2-2-E | Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10 | 0.47 | Functional ≤ 10μM |
| STS-1-E | Steryl-sulfatase Precursor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 37 | 0.43 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 10 | 0.47 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 30 | 0.44 | Binding ≤ 1μM |
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 0.1 | 0.58 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 37 | 0.43 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 10 | 0.47 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 30 | 0.44 | Binding ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 2600 | 0.33 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 3700 | 0.32 | Binding ≤ 10μM |
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 0.1 | 0.58 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 37 | 0.43 | Functional ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 10 | 0.47 | Functional ≤ 10μM |
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 20 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Glycosphingolipid metabolism | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide | |
| The activation of arylsulfatases |
