| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 26 | No |
None
| 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) | 2.25 | 5.18 | -20.13 | 2 | 7 | 0 | 96 | 398.506 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.25 | 6.4 | -60.36 | 1 | 7 | -1 | 99 | 397.498 | 5 | ↓ |
| Hi High (pH 8-9.5) | 2.44 | 4.68 | -50.79 | 1 | 7 | -1 | 102 | 397.498 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.68e-02 g/l | DrugBank-experimental |
| PUBCHEM_PATENT_ID | WO2000044709A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8 | 0.44 | Binding ≤ 10μM |
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 9 | 0.43 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7 | 0.44 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7 | 0.44 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 3 | 0.46 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 9 | 0.43 | Binding ≤ 10μM |
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.45 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 71 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17_HUMAN | P78536 | ADAM17, Human | 300 | 0.35 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 2.4 | 0.46 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 12 | 0.43 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 6.6 | 0.44 | Binding ≤ 1μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 4.7 | 0.45 | Binding ≤ 1μM |
| ADA17_HUMAN | P78536 | ADAM17, Human | 300 | 0.35 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 2.4 | 0.46 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 12 | 0.43 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 6.6 | 0.44 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 4.7 | 0.45 | Binding ≤ 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 | |
| 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 |
