| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 18th, 2009 | 28 | No |
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CAS Number: 882004-78-6
| 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) | 3.93 | 9.58 | -70.31 | 2 | 6 | 1 | 81 | 416.288 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.93 | 8.14 | -10.84 | 1 | 6 | 0 | 76 | 415.28 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Indications | anti-inflammatory | KeyOrganics Bioactives |
| 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 | 8 | 0.40 | Functional ≤ 10μM |
| ITB2-1-E | Integrin Beta-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.40 | Functional ≤ 10μM |
| Z81057-1-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other | Other | 8 | 0.40 | Functional ≤ 10μM |
| Z81338-2-O | T-cells (cluster #2 Of 3), Other | Other | 8 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 8 | 0.40 | Functional ≤ 10μM |
| ITB2_HUMAN | P05107 | Integrin Beta-2, Human | 8 | 0.40 | Functional ≤ 10μM |
| ITAL_HUMAN | P20701 | Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human | 8 | 0.40 | Functional ≤ 10μM |
| Z81338 | Z81338 | T-cells | 8 | 0.40 | 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 |
