| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 4th, 2009 | 21 | Yes |
Popular Name: (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(1H-imidazol-4-yl)propanoic (2S)-2-[(2,6-dimethylbenzoyl)ami…
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) | -0.26 | 5.73 | -53.99 | 2 | 6 | -1 | 98 | 286.311 | 5 | ↓ |
| Mid Mid (pH 6-8) | -0.26 | 6.25 | -67.98 | 3 | 6 | 0 | 99 | 287.319 | 5 | ↓ |
| Mid Mid (pH 6-8) | -0.26 | 6.83 | -66.76 | 2 | 6 | -1 | 98 | 286.311 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ICAM1-1-E | Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1770 | 0.38 | Binding ≤ 10μM |
| ITAL-1-E | Integrin Alpha-L (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1770 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ICAM1_HUMAN | P05362 | Intercellular Adhesion Molecule-1, Human | 1770 | 0.38 | Binding ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 1770 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cell surface interactions at the vascular wall | |
| Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell | |
| Integrin cell surface interactions | |
| Interferon gamma signaling |
