| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 15th, 2005 | 34 | 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) | 4.33 | 1.64 | -59.64 | 0 | 6 | -1 | 78 | 492.495 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ICAM1-1-E | Intercellular Adhesion Molecule-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.31 | Functional ≤ 10μM |
| ITAL-1-E | Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.31 | Functional ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 25 | 0.31 | Functional ≤ 10μM |
| Z80185-1-O | JY (EBV-transformed B-lymphoblastoid Cells) (cluster #1 Of 1), Other | Other | 140 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 25 | 0.31 | Functional ≤ 10μM |
| ICAM1_HUMAN | P05362 | Intercellular Adhesion Molecule-1, Human | 25 | 0.31 | Functional ≤ 10μM |
| Z80185 | Z80185 | JY (EBV-transformed B-lymphoblastoid Cells) | 140 | 0.28 | Functional ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 25 | 0.31 | 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 | |
| Interferon gamma signaling | |
| Toll Like Receptor 4 (TLR4) Cascade |
