| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2005 | 32 | Yes |
Popular Name: (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid (S)-2-(2,6-Dichlorobenzamido)-3-…
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CAS Numbers: 232271-19-1 , [232271-19-1]
| 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) | 3.78 | 0.27 | -63.3 | 1 | 6 | -1 | 87 | 473.332 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA4-1-E | Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| ITAV-1-E | Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 414 | 0.28 | Binding ≤ 10μM |
| ITB1-1-E | Fibronectin Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 414 | 0.28 | Binding ≤ 10μM |
| ITB7-1-E | Integrin Beta-7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.39 | Binding ≤ 10μM |
| Z104293-1-O | Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other | Other | 61 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 414 | 0.28 | Binding ≤ 1μM |
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 0.75 | 0.40 | Binding ≤ 1μM |
| ITB7_HUMAN | P26010 | Integrin Beta-7, Human | 0.75 | 0.40 | Binding ≤ 1μM |
| ITAV_HUMAN | P06756 | Vitronectin Receptor Alpha, Human | 414 | 0.28 | Binding ≤ 1μM |
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 414 | 0.28 | Binding ≤ 10μM |
| ITA4_HUMAN | P13612 | Integrin Alpha-4, Human | 0.75 | 0.40 | Binding ≤ 10μM |
| ITB7_HUMAN | P26010 | Integrin Beta-7, Human | 0.75 | 0.40 | Binding ≤ 10μM |
| ITAV_HUMAN | P06756 | Vitronectin Receptor Alpha, Human | 414 | 0.28 | Binding ≤ 10μM |
| Z104293 | Z104293 | Integrin Alpha-4/beta-1 | 0.13 | 0.43 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Basigin interactions | |
| Cell surface interactions at the vascular wall | |
| CHL1 interactions | |
| Cross-presentation of particulate exogenous antigens (phagosomes) | |
| ECM proteoglycans | |
| Elastic fibre formation | |
| Fibronectin matrix formation | |
| Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell | |
| Integrin cell surface interactions | |
| Laminin interactions | |
| Localization of the PINCH-ILK-PARVIN complex to focal adhesions | |
| Molecules associated with elastic fibres | |
| Other semaphorin interactions | |
| PECAM1 interactions | |
| Platelet Adhesion to exposed collagen | |
| Signal transduction by L1 | |
| Syndecan interactions | |
| VEGFA-VEGFR2 Pathway |
