| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 19th, 2008 | 30 | Yes |
Popular Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic (2S)-2-[[(2S)-1-(3,5-dichlorophe…
| 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) | 1.61 | 8.77 | -64.47 | 1 | 7 | -1 | 107 | 470.354 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA4-1-E | Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| ITB1-2-E | Fibronectin Receptor Beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| VCAM1-1-E | Vascular Cell Adhesion Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.42 | Binding ≤ 10μM |
| Z104293-1-O | Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other | Other | 1 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 1.4 | 0.41 | Binding ≤ 1μM |
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 1.4 | 0.41 | Binding ≤ 1μM |
| Z104293 | Z104293 | Integrin Alpha-4/beta-1 | 1.4 | 0.41 | Binding ≤ 1μM |
| VCAM1_HUMAN | P19320 | Vascular Cell Adhesion Protein 1, Human | 1.4 | 0.41 | Binding ≤ 1μM |
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 1.4 | 0.41 | Binding ≤ 10μM |
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 1.4 | 0.41 | Binding ≤ 10μM |
| Z104293 | Z104293 | Integrin Alpha-4/beta-1 | 1.4 | 0.41 | Binding ≤ 10μM |
| VCAM1_HUMAN | P19320 | Vascular Cell Adhesion Protein 1, Human | 1.4 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Basigin interactions | |
| Cell surface interactions at the vascular wall | |
| CHL1 interactions | |
| ECM proteoglycans | |
| Elastic fibre formation | |
| Fibronectin matrix formation | |
| Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell | |
| Integrin cell surface interactions | |
| Interferon gamma signaling | |
| Laminin interactions | |
| Localization of the PINCH-ILK-PARVIN complex to focal adhesions | |
| Molecules associated with elastic fibres | |
| Other semaphorin interactions | |
| Platelet Adhesion to exposed collagen | |
| Signal transduction by L1 | |
| Syndecan interactions |
