| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2010 | 25 | No |
Popular Name: N'-(4-chloro-3-fluoro-phenyl)-N-[[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]oxamide N'-(4-chloro-3-fluoro-phenyl)-N-…
None
| 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) | 2.35 | 4.4 | -7.85 | 3 | 5 | 0 | 70 | 361.804 | 4 | ↓ |
| Hi High (pH 8-9.5) | 2.54 | 3.59 | -38.95 | 2 | 5 | -1 | 77 | 360.796 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.35 | 5.69 | -47.93 | 4 | 5 | 1 | 75 | 362.812 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ENV-1-V | Envelope Glycoprotein Gp160 (cluster #1 Of 2), Viral | Viruses | 1200 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ENV_HV1Y2 | P35961 | Envelope Glycoprotein Gp160, Hv1y2 | 1200 | 0.33 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
