| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 19 | No |
Popular Name: (Z)-[(5-bromo-2-pyridyl)amino]-[(1R)-1-phenylethyl]iminio-methanethiolate (Z)-[(5-bromo-2-pyridyl)amino]-[…
| 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) | 4.06 | 9.56 | -11.04 | 2 | 3 | 0 | 39 | 336.258 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.02 | 9.67 | -12.6 | 2 | 3 | 0 | 37 | 336.258 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.02 | -1.91 | -29.64 | 3 | 3 | 1 | 38 | 337.266 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 1600 | 0.43 | Binding ≤ 10μM |
| Z50607-2-O | Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other | Other | 2700 | 0.41 | Functional ≤ 10μM |
| Z80897-1-O | H9 (T-lymphoid Cells) (cluster #1 Of 2), Other | Other | 5 | 0.61 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 1600 | 0.43 | Binding ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 5 | 0.61 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 10 | 0.59 | Functional ≤ 10μM |
