| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 28 | No |
(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide
192329-42-3; D03797; Prinomastat (USAN/INN)
3-Thiomorpholinecarboxamide, N-hydroxy-2,2-dimethyl-4-[[4-(4-pyridinyloxy)phenyl]sulfonyl]-, (3S)-
| 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) | 1.69 | 4.53 | -19.46 | 2 | 8 | 0 | 109 | 423.516 | 5 | ↓ |
| Ref Reference (pH 7) | 1.87 | 3.33 | -11.84 | 2 | 8 | 0 | 112 | 423.516 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.87 | 4.17 | -47.82 | 1 | 8 | -1 | 115 | 422.508 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.69 | 5.72 | -56.91 | 1 | 8 | -1 | 112 | 422.508 | 5 | ↓ |
| Mid Mid (pH 6-8) | 1.69 | 4.99 | -52.99 | 3 | 8 | 1 | 110 | 424.524 | 5 | ↓ |
| Mid Mid (pH 6-8) | 1.87 | 3.78 | -45.23 | 3 | 8 | 1 | 114 | 424.524 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.41 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8 | 0.40 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2 | 0.43 | Binding ≤ 10μM |
| MMP14-2-E | Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.45 | Binding ≤ 10μM |
| MMP3-1-E | Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.42 | Binding ≤ 10μM |
| MMP7-1-E | Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 91 | 0.35 | Binding ≤ 10μM |
| MMP8-1-E | Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.45 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 8600 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17_HUMAN | P78536 | ADAM17, Human | 22 | 0.38 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 0.3 | 0.48 | Binding ≤ 1μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 0.23 | 0.48 | Binding ≤ 1μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 54 | 0.36 | Binding ≤ 1μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 0.4 | 0.47 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 23.5 | 0.38 | Binding ≤ 1μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 0.1 | 0.50 | Binding ≤ 1μM |
| ADA17_HUMAN | P78536 | ADAM17, Human | 22 | 0.38 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| MMP14_HUMAN | P50281 | Matrix Metalloproteinase 14, Human | 0.3 | 0.48 | Binding ≤ 10μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 0.23 | 0.48 | Binding ≤ 10μM |
| MMP7_HUMAN | P09237 | Matrix Metalloproteinase 7, Human | 54 | 0.36 | Binding ≤ 10μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 0.4 | 0.47 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 23.5 | 0.38 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 0.1 | 0.50 | Binding ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 8600 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activated NOTCH1 Transmits Signal to the Nucleus | |
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Basigin interactions | |
| 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 | |
| Degradation of the extracellular matrix | |
| EGFR Transactivation by Gastrin | |
| EPH-ephrin mediated repulsion of cells | |
| Growth hormone receptor signaling | |
| Nuclear signaling by ERBB4 | |
| Regulated proteolysis of p75NTR | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l | |
| Release of Hh-Np from the secreting cell | |
| Signaling by EGFR | |
| Signaling by SCF-KIT | |
| TNF signaling |
