| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 18th, 2006 | 27 | No |
Popular Name: CGS-27023A CGS-27023A
N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE
| 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) | 1.37 | 3.65 | -24.43 | 2 | 8 | 0 | 109 | 393.465 | 8 | ↓ |
| Hi High (pH 8-9.5) | 1.55 | 1.28 | -51.2 | 1 | 8 | -1 | 115 | 392.457 | 8 | ↓ |
| Hi High (pH 8-9.5) | 1.37 | 3.89 | -61.96 | 1 | 8 | -1 | 112 | 392.457 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 5.25e-02 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LEF-1-B | Anthrax Lethal Factor (cluster #1 Of 2), Bacterial | Bacteria | 1200 | 0.31 | Binding ≤ 10μM |
| ADA10-1-E | ADAM10 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 890 | 0.31 | Binding ≤ 10μM |
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 41 | 0.38 | Binding ≤ 10μM |
| BMP1-1-E | Bone Morphogenetic Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3000 | 0.29 | Binding ≤ 10μM |
| CAH2-1-E | Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic | Eukaryotes | 8600 | 0.26 | Binding ≤ 10μM |
| CAH9-1-E | Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic | Eukaryotes | 7800 | 0.26 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 96 | 0.36 | Binding ≤ 10μM |
| MMP12-1-E | Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.42 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 8 | 0.42 | Binding ≤ 10μM |
| MMP14-2-E | Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 9 | 0.42 | Binding ≤ 10μM |
| MMP16-1-E | Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.42 | Binding ≤ 10μM |
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 15 | 0.41 | Binding ≤ 10μM |
| MMP25-1-E | Matrix Metalloproteinase-25 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.45 | Binding ≤ 10μM |
| MMP3-1-E | Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7 | 0.42 | Binding ≤ 10μM |
| MMP7-1-E | Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 736 | 0.32 | Binding ≤ 10μM |
| MMP8-1-E | Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8 | 0.42 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.41 | Binding ≤ 10μM |
| Z50591-2-O | Bos Taurus (cluster #2 Of 2), Other | Other | 50 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA10_HUMAN | O14672 | ADAM10, Human | 890 | 0.31 | Binding ≤ 1μM |
| ADA17_HUMAN | P78536 | ADAM17, Human | 110 | 0.36 | Binding ≤ 1μM |
| MMP12_MOUSE | P34960 | Matrix Metalloproteinase 12, Mouse | 7.7 | 0.42 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 1.27 | 0.46 | Binding ≤ 1μM |
| MMP13_RAT | P23097 | Matrix Metalloproteinase 13, Rat | 4.3 | 0.43 | Binding ≤ 1μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 23 | 0.40 | Binding ≤ 1μM |
| MMP16_HUMAN | P51512 | Matrix Metalloproteinase 16, Human | 6.8 | 0.42 | Binding ≤ 1μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 14 | 0.41 | Binding ≤ 1μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 100 | 0.36 | Binding ≤ 1μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 2 | 0.45 | Binding ≤ 1μM |
| MMP9_MOUSE | P41245 | Matrix Metalloproteinase 9, Mouse | 10 | 0.41 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 4.8 | 0.43 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 56 | 0.38 | Binding ≤ 1μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 25 | 0.39 | Binding ≤ 1μM |
| MMP2_MOUSE | P33434 | Matrix Metalloproteinase-2, Mouse | 15 | 0.41 | Binding ≤ 1μM |
| MMP25_HUMAN | Q9NPA2 | Matrix Metalloproteinase-25, Human | 1.5 | 0.46 | Binding ≤ 1μM |
| ADA10_HUMAN | O14672 | ADAM10, Human | 890 | 0.31 | Binding ≤ 10μM |
| ADA17_HUMAN | P78536 | ADAM17, Human | 10000 | 0.26 | Binding ≤ 10μM |
| LEF_BACAN | P15917 | Anthrax Lethal Factor, Bacan | 1200 | 0.31 | Binding ≤ 10μM |
| BMP1_HUMAN | P13497 | Bone Morphogenetic Protein 1, Human | 3000 | 0.29 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 8600 | 0.26 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 7800 | 0.26 | Binding ≤ 10μM |
| MMP12_MOUSE | P34960 | Matrix Metalloproteinase 12, Mouse | 7.7 | 0.42 | Binding ≤ 10μM |
| MMP13_RAT | P23097 | Matrix Metalloproteinase 13, Rat | 4.3 | 0.43 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 1.27 | 0.46 | Binding ≤ 10μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 23 | 0.40 | Binding ≤ 10μM |
| MMP16_HUMAN | P51512 | Matrix Metalloproteinase 16, Human | 6.8 | 0.42 | Binding ≤ 10μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 1300 | 0.31 | Binding ≤ 10μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 100 | 0.36 | Binding ≤ 10μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 2 | 0.45 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 4.8 | 0.43 | Binding ≤ 10μM |
| MMP9_MOUSE | P41245 | Matrix Metalloproteinase 9, Mouse | 10 | 0.41 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 56 | 0.38 | Binding ≤ 10μM |
| MMP2_MOUSE | P33434 | Matrix Metalloproteinase-2, Mouse | 15 | 0.41 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 25 | 0.39 | Binding ≤ 10μM |
| MMP25_HUMAN | Q9NPA2 | Matrix Metalloproteinase-25, Human | 1.5 | 0.46 | Binding ≤ 10μM |
| Z50591 | Z50591 | Bos Taurus | 50 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activated NOTCH1 Transmits Signal to the Nucleus | |
| Activation of Matrix Metalloproteinases | |
| Anchoring fibril formation | |
| Assembly of collagen fibrils and other multimeric structures | |
| Basigin interactions | |
| Collagen biosynthesis and modifying enzymes | |
| Collagen degradation | |
| Constitutive Signaling by NOTCH1 HD Domain Mutants | |
| Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants | |
| Constitutive Signaling by NOTCH1 PEST Domain Mutants | |
| Constitutive Signaling by NOTCH1 t(7;9)(NOTCH1:M1580_K2555) Translocation Mutant | |
| Crosslinking of collagen fibrils | |
| 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 | |
| Growth hormone receptor signaling | |
| NOTCH2 Activation and Transmission of Signal to the Nucleus | |
| Nuclear signaling by ERBB4 | |
| Regulated proteolysis of p75NTR | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l | |
| Release of Hh-Np from the secreting cell | |
| Reversible hydration of carbon dioxide | |
| Signaling by EGFR | |
| Signaling by NOTCH3 | |
| Signaling by NOTCH4 | |
| Signaling by SCF-KIT | |
| TNF signaling | |
| Uptake and function of anthrax toxins |
