| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 23 | Yes |
Popular Name: (2S,4S)-2-[[(1S)-1-carboxy-4-hydroxy-4-oxo-butyl]carbamoylamino]-4-methyl-pentanedioic (2S,4S)-2-[[(1S)-1-carboxy-4-hyd…
| 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) | -4.50 | 5.74 | -268.56 | 2 | 11 | -4 | 202 | 330.249 | 10 | ↓ |
| Lo Low (pH 4.5-6) | -4.50 | 3.75 | -185.54 | 3 | 11 | -3 | 199 | 331.257 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NALD2-1-E | NAALADase II (cluster #1 Of 1), Eukaryotic | Eukaryotes | 14 | 0.48 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NALD2_HUMAN | Q9Y3Q0 | NAALADase II, Human | 14.4 | 0.48 | Binding ≤ 1μM |
| NALD2_HUMAN | Q9Y3Q0 | NAALADase II, Human | 14.4 | 0.48 | Binding ≤ 10μM |
