We investigated the inhibition of carbonic anhydrase (CA, EC 4.2.1.1) isoforms I-XV with 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylsulfamide and other simple or sugar sulfamides, a class of less investigated CA inhibitors (CAIs). The crystal structure of the adduct of hCA II with the boron-substituted sulfamide shows the organic scaffold of this compound bound in the hydrophilic half more ..
Related BioAssays
Related BioAssays
Target
| Sequence: RecName: Full=Carbonic anhydrase 15; AltName: Full=Carbonate dehydratase XV; AltName: Full=Carbonic anhydrase XV; Short=CA-XV; Flags: Precursor Description ..   Protein Family: alpha_CA_IV_XV_like Comment .. Gene:CAR15 Related Protein 3D Structures |
BioActive Compounds: 5
Description:
Title: Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV.
Abstract: We investigated the inhibition of carbonic anhydrase (CA, EC 4.2.1.1) isoforms I-XV with 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylsulfamide and other simple or sugar sulfamides, a class of less investigated CA inhibitors (CAIs). The crystal structure of the adduct of hCA II with the boron-substituted sulfamide shows the organic scaffold of this compound bound in the hydrophilic half of the active site where it makes a large number of van der Waals contacts with Ile91, Gln92, Val121, Phe131, Leu198, and Thr200. The data here reported provide further insights into sulfamide binding mechanism confirming that this zinc-binding group could be usefully exploited for obtaining new potent and selective CAIs.
(PMID: 20472429)
Abstract: We investigated the inhibition of carbonic anhydrase (CA, EC 4.2.1.1) isoforms I-XV with 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylsulfamide and other simple or sugar sulfamides, a class of less investigated CA inhibitors (CAIs). The crystal structure of the adduct of hCA II with the boron-substituted sulfamide shows the organic scaffold of this compound bound in the hydrophilic half of the active site where it makes a large number of van der Waals contacts with Ile91, Gln92, Val121, Phe131, Leu198, and Thr200. The data here reported provide further insights into sulfamide binding mechanism confirming that this zinc-binding group could be usefully exploited for obtaining new potent and selective CAIs.
(PMID: 20472429)
Comment
Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.
Categorized Comment
ChEMBL Assay Type: Binding
ChEMBL Assay Data Source: Scientific Literature
ChEMBL Target ID: 101402
ChEMBL target type: Target is a single protein chain
ChEMBL Assay Data Source: Scientific Literature
ChEMBL Target ID: 101402
ChEMBL target type: Target is a single protein chain
Result Definitions
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| TID | Name | Description | Histogram | Type | Unit | |
|---|---|---|---|---|---|---|
| Outcome | The BioAssay activity outcome | Outcome | ||||
| 1 | Ki* | Ki PubChem standard value |  | Float | μM | |
| 2 | BEI | Binding Efficiency Index(nM) | | Float | ||
| 3 | SEI | Surface Efficiency Index(nM) | | Float | ||
| 4 | Ki activity comment | Ki activity comment | String | |||
| 5 | Ki standard flag | Ki standard flag | | Integer | ||
| 6 | Ki qualifier | Ki qualifier | String | |||
| 7 | Ki published value | Ki published value | | Float | nM | |
| 8 | Ki standard value | Ki standard value | | Float | nM | |
| 9 | Ki binding domains | Ki binding domains | String |
* Activity Concentration.
Data Table (Concise)
Classification
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