| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 22nd, 2006 | 31 | Yes |
(R)-3-PHENYL-3-([4-(4-PYRIDIN-4-YL-PHENYL)-THIOPHENE-2-CARBONYL]-AMINO)-PROPIONIC ACID
3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid
| 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) | 3.46 | -0.31 | -56.05 | 1 | 5 | -1 | 82 | 427.505 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.88e-04 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP12-1-E | Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 14 | 0.35 | Binding ≤ 10μM |
| MMP13-4-E | Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic | Eukaryotes | 270 | 0.30 | Binding ≤ 10μM |
| MMP3-1-E | Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 390 | 0.29 | Binding ≤ 10μM |
| MMP8-1-E | Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1700 | 0.26 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 980 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP12_HUMAN | P39900 | Matrix Metalloproteinase 12, Human | 14 | 0.35 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 270 | 0.30 | Binding ≤ 1μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 390 | 0.29 | Binding ≤ 1μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 980 | 0.27 | Binding ≤ 1μM |
| MMP12_HUMAN | P39900 | Matrix Metalloproteinase 12, Human | 14 | 0.35 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 270 | 0.30 | Binding ≤ 10μM |
| MMP3_HUMAN | P08254 | Matrix Metalloproteinase 3, Human | 390 | 0.29 | Binding ≤ 10μM |
| MMP8_HUMAN | P22894 | Matrix Metalloproteinase 8, Human | 1700 | 0.26 | Binding ≤ 10μM |
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 980 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| EGFR Transactivation by Gastrin | |
| EPH-ephrin mediated repulsion of cells | |
| Signaling by SCF-KIT |
