| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 26 | No |
Popular Name: (5Z)-5-[(1-methylindol-3-yl)methylene]-1-phenyl-hexahydropyrimidine-2,4,6-trione (5Z)-5-[(1-methylindol-3-yl)meth…
| 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) | 2.31 | 6.05 | -54.07 | 0 | 6 | -1 | 80 | 344.35 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 1.85 | 8.7 | -11.41 | 1 | 6 | 0 | 77 | 345.358 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA4-1-E | Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4100 | 0.29 | Binding ≤ 10μM |
| ITB7-1-E | Integrin Beta-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4100 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 4100 | 0.29 | Binding ≤ 10μM |
| ITB7_HUMAN | P26010 | Integrin Beta-7, Human | 4100 | 0.29 | 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 |
