| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 24 | Yes |
Popular Name: 3-[[(3S)-1-(4-piperidylmethylcarbamoyl)piperidine-3-carbonyl]amino]propanoic 3-[[(3S)-1-(4-piperidylmethylcar…
| 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) | 0.15 | 3.12 | -94.04 | 4 | 8 | 0 | 118 | 340.424 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA2B-1-E | Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.45 | Binding ≤ 10μM |
| ITB3-1-E | Integrin Beta-3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 20 | 0.45 | Binding ≤ 10μM |
| PAR1-2-E | Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7000 | 0.30 | Functional ≤ 10μM |
| Z50587-4-O | Homo Sapiens (cluster #4 Of 9), Other | Other | 7000 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 20 | 0.45 | Binding ≤ 1μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 20 | 0.45 | Binding ≤ 1μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 20 | 0.45 | Binding ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 20 | 0.45 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 7000 | 0.30 | Functional ≤ 10μM |
| PAR1_HUMAN | P25116 | Proteinase Activated Receptor 1, Human | 7000 | 0.30 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| ECM proteoglycans | |
| Elastic fibre formation | |
| G alpha (q) signalling events | |
| GRB2:SOS provides linkage to MAPK signaling for Integrins | |
| Integrin alphaIIb beta3 signaling | |
| Integrin cell surface interactions | |
| Molecules associated with elastic fibres | |
| p130Cas linkage to MAPK signaling for integrins | |
| PECAM1 interactions | |
| Peptide ligand-binding receptors | |
| Platelet degranulation | |
| Signal transduction by L1 | |
| Syndecan interactions | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| VEGFA-VEGFR2 Pathway |
