| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 10th, 2009 | 32 | No |
| 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) | 5.30 | 13.96 | -62.02 | 1 | 6 | 1 | 69 | 472.396 | 4 | ↓ |
| Hi High (pH 8-9.5) | 5.30 | 11.67 | -8.91 | 0 | 6 | 0 | 68 | 471.388 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITAL-1-E | Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 14 | 0.34 | Functional ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 14 | 0.34 | Functional ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other | Other | 14 | 0.34 | Functional ≤ 10μM |
| Z81338-2-O | T-cells (cluster #2 Of 3), Other | Other | 14 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 14 | 0.34 | Functional ≤ 10μM |
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 14 | 0.34 | Functional ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 14 | 0.34 | Functional ≤ 10μM |
| Z81338 | Z81338 | T-cells | 14 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Cell surface interactions at the vascular wall | |
| Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell | |
| Integrin cell surface interactions | |
| Toll Like Receptor 4 (TLR4) Cascade |
