| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 18 | Yes |
Popular Name: 6-ethyl-4-(2-pyridylsulfanyl)thieno[2,3-d]pyrimidine 6-ethyl-4-(2-pyridylsulfanyl)thi…
| 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) | 3.61 | 9.11 | -9.15 | 0 | 3 | 0 | 39 | 273.386 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.61 | 9.24 | -27.39 | 1 | 3 | 1 | 40 | 274.394 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ICAM1-1-E | Intercellular Adhesion Molecule-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3600 | 0.42 | Binding ≤ 10μM |
| LYAM2-1-E | Selectin E (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2200 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ICAM1_HUMAN | P05362 | Intercellular Adhesion Molecule-1, Human | 3600 | 0.42 | Binding ≤ 10μM |
| LYAM2_HUMAN | P16581 | Selectin E, Human | 2200 | 0.44 | 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 |
