| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 24 | Yes |
Popular Name: (3R)-3-methyl-4-[4-[3-(2-pyridylamino)propoxy]phenyl]butanoic (3R)-3-methyl-4-[4-[3-(2-pyridyl…
| 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) | 3.29 | 9.38 | -70.64 | 2 | 5 | 0 | 76 | 328.412 | 10 | ↓ |
| Mid Mid (pH 6-8) | 3.29 | 8.91 | -51.05 | 1 | 5 | -1 | 74 | 327.404 | 10 | ↓ |
| Lo Low (pH 4.5-6) | 3.29 | 8.26 | -39.51 | 3 | 5 | 1 | 73 | 329.42 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITAV-1-E | Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4360 | 0.31 | Binding ≤ 10μM |
| ITB1-1-E | Fibronectin Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 102 | 0.41 | Binding ≤ 10μM |
| ITB5-1-E | Integrin Beta-5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 33 | 0.44 | Binding ≤ 10μM |
| ITB6-1-E | Integrin Beta-6 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4360 | 0.31 | Binding ≤ 10μM |
| Z104292-1-O | Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other | Other | 51 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 102 | 0.41 | Binding ≤ 1μM |
| Z104292 | Z104292 | Integrin Alpha-V/beta-3 | 21 | 0.45 | Binding ≤ 1μM |
| ITB5_HUMAN | P18084 | Integrin Beta-5, Human | 33 | 0.44 | Binding ≤ 1μM |
| ITAV_HUMAN | P06756 | Vitronectin Receptor Alpha, Human | 102 | 0.41 | Binding ≤ 1μM |
| ITB1_HUMAN | P05556 | Fibronectin Receptor Beta, Human | 102 | 0.41 | Binding ≤ 10μM |
| Z104292 | Z104292 | Integrin Alpha-V/beta-3 | 21 | 0.45 | Binding ≤ 10μM |
| ITB5_HUMAN | P18084 | Integrin Beta-5, Human | 33 | 0.44 | Binding ≤ 10μM |
| ITB6_HUMAN | P18564 | Integrin Beta-6, Human | 4360 | 0.31 | Binding ≤ 10μM |
| ITAV_HUMAN | P06756 | Vitronectin Receptor Alpha, Human | 102 | 0.41 | Binding ≤ 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 | |
| Smooth Muscle Contraction | |
| Syndecan interactions | |
| VEGFA-VEGFR2 Pathway |
