| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 20 | No |
Popular Name: (2R)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-butanehydroxamic-acid (2R)-2-[(4-methoxyphenyl)sulfony…
| 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) | 0.96 | -0.78 | -21.07 | 3 | 7 | 0 | 105 | 302.352 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-5-E | Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic | Eukaryotes | 33 | 0.52 | Binding ≤ 10μM |
| CAH2-6-E | Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic | Eukaryotes | 39 | 0.52 | Binding ≤ 10μM |
| CAH4-1-E | Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic | Eukaryotes | 38 | 0.52 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 103 | 0.49 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 170 | 0.47 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2 | 0.61 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 103 | 0.49 | Binding ≤ 10μM |
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 82 | 0.50 | Binding ≤ 10μM |
| MMP3-1-E | Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 43 | 0.52 | Binding ≤ 10μM |
| MMP8-3-E | Matrix Metalloproteinase 8 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 126 | 0.48 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 126 | 0.48 | Binding ≤ 10μM |
| LEF-1-B | Anthrax Lethal Factor (cluster #1 Of 2), Bacterial | Bacteria | 900 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 900 | 0.42 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 33 | 0.52 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 39 | 0.52 | Binding ≤ 1μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 38 | 0.52 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 1.7 | 0.61 | Binding ≤ 1μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 113 | 0.49 | Binding ≤ 1μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 103 | 0.49 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 103 | 0.49 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 170 | 0.47 | Binding ≤ 1μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 103 | 0.49 | Binding ≤ 1μM |
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 7300 | 0.36 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 33 | 0.52 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 39 | 0.52 | Binding ≤ 10μM |
| CAH4_BOVIN | Q95323 | Carbonic Anhydrase IV, Bovin | 38 | 0.52 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 1.7 | 0.61 | Binding ≤ 10μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 113 | 0.49 | Binding ≤ 10μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 103 | 0.49 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 103 | 0.49 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 170 | 0.47 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 103 | 0.49 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Basigin interactions | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| EGFR Transactivation by Gastrin | |
| EPH-ephrin mediated repulsion of cells | |
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l | |
| Reversible hydration of carbon dioxide | |
| Signaling by SCF-KIT | |
| Uptake and function of anthrax toxins |
