| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 30th, 2005 | 31 | Yes |
Popular Name: C[C@]1(CCCN1S(=O)(=O)c2cc(cc(c2)Cl)Cl)C(=O)N[C@@H](Cc3ccccc3)C(=O)O C[C@]1(CCCN1S(=O)(=O)c2cc(cc(c2)…
| 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) | 2.06 | 9.46 | -52.49 | 1 | 7 | -1 | 107 | 484.381 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA4-1-E | Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3546 | 0.25 | Binding ≤ 10μM |
| ITB7-1-E | Integrin Beta-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3546 | 0.25 | Binding ≤ 10μM |
| Z104293-1-O | Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other | Other | 1 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104293 | Z104293 | Integrin Alpha-4/beta-1 | 1 | 0.41 | Binding ≤ 1μM |
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 3546 | 0.25 | Binding ≤ 10μM |
| Z104293 | Z104293 | Integrin Alpha-4/beta-1 | 1 | 0.41 | Binding ≤ 10μM |
| ITB7_HUMAN | P26010 | Integrin Beta-7, Human | 3546 | 0.25 | 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 |
