| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2008 | 32 | Yes |
| 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| Hi High (pH 8-9.5) | 2.88 | 5.58 | -45.19 | 2 | 9 | -1 | 112 | 455.564 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CTRA-1-E | Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.37 | Binding ≤ 10μM |
| AMPC-2-B | Beta-lactamase (cluster #2 Of 6), Bacterial | Bacteria | 3 | 0.37 | Binding ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 8320 | 0.22 | Binding ≤ 10μM |
| Z50038-1-O | Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other | Other | 1 | 0.39 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 9 | 0.35 | Functional ≤ 10μM |
| Z80295-7-O | MT4 (Lymphocytes) (cluster #7 Of 8), Other | Other | 63 | 0.32 | Functional ≤ 10μM |
| Z80897-1-O | H9 (T-lymphoid Cells) (cluster #1 Of 2), Other | Other | 400 | 0.28 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 97 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 3 | 0.37 | Binding ≤ 1μM |
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 19 | 0.34 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 260 | 0.29 | Binding ≤ 1μM |
| CTRA_BOVIN | P00766 | Alpha-chymotrypsin, Bovin | 3 | 0.37 | Binding ≤ 10μM |
| AMPC_ECOLI | P00811 | Beta-lactamase, Ecoli | 19 | 0.34 | Binding ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 260 | 0.29 | Binding ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 400 | 0.28 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 10000 | 0.22 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 10 | 0.35 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 1300 | 0.26 | Functional ≤ 10μM |
| Z50038 | Z50038 | Plasmodium Yoelii Yoelii | 0.846 | 0.40 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.