| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 27th, 2008 | 29 | No |
Popular Name: (E)-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]-1-piperazin-1-yl-prop-2-en-1-one (E)-3-[4-(2-isopropylphenyl)sulf…
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) | 4.16 | 11.82 | -61.22 | 2 | 6 | 1 | 83 | 412.535 | 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 | 450 | 0.31 | Functional ≤ 10μM |
| ITAL-1-E | Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 450 | 0.31 | Functional ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 450 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 450 | 0.31 | Functional ≤ 10μM |
| ICAM1_HUMAN | P05362 | Intercellular Adhesion Molecule-1, Human | 450 | 0.31 | Functional ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 450 | 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 |
