| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 23 | Yes |
Popular Name: Brinzolamide Brinzolamide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 138890-62-7 , 150937-43-2 , [138890-62-7]
(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
(R)-4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-2H-thieno(3,2-e)-1,2-thiazine-6-sulfonamide
138890-62-7; Azopt (TN); Brinzolamide (JAN/USP/INN); D00652
| 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) | 0.34 | -2.86 | -67.56 | 4 | 8 | 1 | 123 | 384.525 | 7 | ↓ |
| Hi High (pH 8-9.5) | 0.34 | -3.86 | -18.18 | 3 | 8 | 0 | 119 | 383.517 | 7 | ↓ |
| Hi High (pH 8-9.5) | 0.34 | -3.38 | -48.71 | 2 | 8 | -1 | 116 | 382.509 | 7 | ↓ |
| Mid Mid (pH 6-8) | 0.34 | -2.37 | -72.52 | 3 | 8 | 0 | 121 | 383.517 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 7.13e-01 g/l | DrugBank-approved |
| Purity | 99% | Fluorochem |
| Therapy | antiglaucoma | SMDC Pharmakon |
| Target | Carbonic Anhydrase | Selleck Chemicals |
| Patent Database Links | EP1611877; EP1905452; EP1985618; US2001023258; US2002111381; US2004029771; US2004054213; US2005176765; US2005227969; US2005239863; US2005256117; US2006020000; US2006069256; US2006148805; US2006154897; US2006167081; US2006258726; US2006270721; US2006276504 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CYNT-2-B | Carbonic Anhydrase (cluster #2 Of 3), Bacterial | Bacteria | 127 | 0.42 | Binding ≤ 10μM |
| P96878-2-B | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial | Bacteria | 201 | 0.41 | Binding ≤ 10μM |
| Y1284-2-B | Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial | Bacteria | 839 | 0.37 | Binding ≤ 10μM |
| B5SU02-2-E | Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic | Eukaryotes | 48 | 0.45 | Binding ≤ 10μM |
| C0IX24-1-E | Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 169 | 0.41 | Binding ≤ 10μM |
| CAH1-1-E | Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic | Eukaryotes | 450 | 0.39 | Binding ≤ 10μM |
| CAH12-1-E | Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| CAH13-2-E | Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic | Eukaryotes | 10 | 0.49 | Binding ≤ 10μM |
| CAH14-1-E | Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic | Eukaryotes | 24 | 0.46 | Binding ≤ 10μM |
| CAH15-2-E | Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 61 | 0.44 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 9 | 0.49 | Binding ≤ 10μM |
| CAH4-1-E | Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic | Eukaryotes | 45 | 0.45 | Binding ≤ 10μM |
| CAH5A-2-E | Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic | Eukaryotes | 50 | 0.44 | Binding ≤ 10μM |
| CAH5B-2-E | Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic | Eukaryotes | 30 | 0.46 | Binding ≤ 10μM |
| CAH6-1-E | Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1 | 0.55 | Binding ≤ 10μM |
| CAH7-1-E | Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic | Eukaryotes | 3 | 0.52 | Binding ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic | Eukaryotes | 47 | 0.45 | Binding ≤ 10μM |
| CAN-1-F | Carbonic Anhydrase (cluster #1 Of 3), Fungal | Fungi | 114 | 0.42 | Binding ≤ 10μM |
| Q5AJ71-1-F | Carbonic Anhydrase (cluster #1 Of 4), Fungal | Fungi | 3 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 48.2 | 0.45 | Binding ≤ 1μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 3 | 0.52 | Binding ≤ 1μM |
| CYNT_MYCTU | O53573 | Carbonic Anhydrase, Myctu | 127 | 0.42 | Binding ≤ 1μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 169 | 0.41 | Binding ≤ 1μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 114 | 0.42 | Binding ≤ 1μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 210 | 0.41 | Binding ≤ 1μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 61 | 0.44 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 15 | 0.48 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3 | 0.52 | Binding ≤ 1μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 45.3 | 0.45 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 45 | 0.45 | Binding ≤ 1μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 37 | 0.45 | Binding ≤ 1μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 50 | 0.44 | Binding ≤ 1μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 30 | 0.46 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 0.9 | 0.55 | Binding ≤ 1μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 2.8 | 0.52 | Binding ≤ 1μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 3 | 0.52 | Binding ≤ 1μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 10 | 0.49 | Binding ≤ 1μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 24 | 0.46 | Binding ≤ 1μM |
| P96878_MYCTU | P96878 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu | 201 | 0.41 | Binding ≤ 1μM |
| Y1284_MYCTU | P64797 | Uncharacterized Protein Rv1284/MT1322, Myctu | 839 | 0.37 | Binding ≤ 1μM |
| B5SU02_9CNID | B5SU02 | Alpha Carbonic Anhydrase, 9cnid | 48.2 | 0.45 | Binding ≤ 10μM |
| Q5AJ71_CANAL | Q5AJ71 | Carbonic Anhydrase, Canal | 1095 | 0.36 | Binding ≤ 10μM |
| CYNT_MYCTU | O53573 | Carbonic Anhydrase, Myctu | 127 | 0.42 | Binding ≤ 10μM |
| C0IX24_9CNID | C0IX24 | Carbonic Anhydrase, 9cnid | 169 | 0.41 | Binding ≤ 10μM |
| CAN_YEAST | P53615 | Carbonic Anhydrase, Yeast | 114 | 0.42 | Binding ≤ 10μM |
| CYNT_HELPY | O24855 | Carbonic Anhydrase 1, Helpy | 210 | 0.41 | Binding ≤ 10μM |
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 61 | 0.44 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 15 | 0.48 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3 | 0.52 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 45 | 0.45 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 3950 | 0.33 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 37 | 0.45 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 50 | 0.44 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 30 | 0.46 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 0.9 | 0.55 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 2.8 | 0.52 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 3 | 0.52 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 10 | 0.49 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 24 | 0.46 | Binding ≤ 10μM |
| P96878_MYCTU | P96878 | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu | 201 | 0.41 | Binding ≤ 10μM |
| Y1284_MYCTU | P64797 | Uncharacterized Protein Rv1284/MT1322, Myctu | 839 | 0.37 | 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 |
