| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 14th, 2008 | 35 | 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.82 | 8.37 | -132.31 | 4 | 11 | -2 | 184 | 475.461 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 22 | 0.31 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 90 | 0.28 | Binding ≤ 10μM |
| TYSY-1-B | Thymidylate Synthase (cluster #1 Of 1), Bacterial | Bacteria | 95 | 0.28 | Binding ≤ 10μM |
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 430 | 0.25 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 75 | 0.28 | Binding ≤ 10μM |
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6000 | 0.21 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3 | 0.34 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 360 | 0.26 | Binding ≤ 10μM |
| Z50266-1-O | Enterococcus Faecium (cluster #1 Of 1), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50362-1-O | Lactobacillus Casei (cluster #1 Of 1), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 750 | 0.24 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 5 | 0.33 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 7000 | 0.21 | Functional ≤ 10μM |
| Z80443-1-O | S180 (Sarcoma Cells) (cluster #1 Of 1), Other | Other | 1730 | 0.23 | Functional ≤ 10μM |
| Z80830-1-O | Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other | Other | 1820 | 0.23 | Functional ≤ 10μM |
| Z80860-1-O | GC3/M Cell Line (cluster #1 Of 1), Other | Other | 2130 | 0.23 | Functional ≤ 10μM |
| Z80862-1-O | GC3/MTK- Cell Line (cluster #1 Of 1), Other | Other | 1400 | 0.23 | Functional ≤ 10μM |
| Z80890-1-O | H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other | Other | 2000 | 0.23 | Functional ≤ 10μM |
| Z81221-1-O | Lymphoma Cell Line (cluster #1 Of 1), Other | Other | 560 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 22 | 0.31 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 14 | 0.31 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 300 | 0.26 | Binding ≤ 1μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 74.5 | 0.29 | Binding ≤ 1μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 18 | 0.31 | Binding ≤ 1μM |
| TYSY_RAT | P45352 | Thymidylate Synthase, Rat | 360 | 0.26 | Binding ≤ 1μM |
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 90 | 0.28 | Binding ≤ 1μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 3 | 0.34 | Binding ≤ 1μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 180 | 0.27 | Binding ≤ 1μM |
| TYSY_LACCA | P00469 | Thymidylate Synthase, Lacca | 9 | 0.32 | Binding ≤ 1μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 18 | 0.31 | Binding ≤ 10μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 22 | 0.31 | Binding ≤ 10μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 14 | 0.31 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1900 | 0.23 | Binding ≤ 10μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 74.5 | 0.29 | Binding ≤ 10μM |
| PUR2_MOUSE | Q64737 | GAR Transformylase, Mouse | 6000 | 0.21 | Binding ≤ 10μM |
| TYSY_RAT | P45352 | Thymidylate Synthase, Rat | 360 | 0.26 | Binding ≤ 10μM |
| TYSY_ECOLI | P0A884 | Thymidylate Synthase, Ecoli | 90 | 0.28 | Binding ≤ 10μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 3 | 0.34 | Binding ≤ 10μM |
| TYSY_HUMAN | P04818 | Thymidylate Synthase, Human | 180 | 0.27 | Binding ≤ 10μM |
| TYSY_LACCA | P00469 | Thymidylate Synthase, Lacca | 9 | 0.32 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 720 | 0.25 | Functional ≤ 10μM |
| Z80830 | Z80830 | Ehrlich (Ehrlich Ascites Carcinoma Cells) | 1820 | 0.23 | Functional ≤ 10μM |
| Z50266 | Z50266 | Enterococcus Faecium | 0.13 | 0.40 | Functional ≤ 10μM |
| Z80860 | Z80860 | GC3/M Cell Line | 2130 | 0.23 | Functional ≤ 10μM |
| Z80862 | Z80862 | GC3/MTK- Cell Line | 1400 | 0.23 | Functional ≤ 10μM |
| Z80890 | Z80890 | H350.3 (MTX-resistant Reuber Hepatoma Cells) | 2000 | 0.23 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 5.29 | 0.33 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.1 | 0.40 | Functional ≤ 10μM |
| Z50362 | Z50362 | Lactobacillus Casei | 0.4 | 0.38 | Functional ≤ 10μM |
| Z81221 | Z81221 | Lymphoma Cell Line | 560 | 0.25 | Functional ≤ 10μM |
| Z80443 | Z80443 | S180 (Sarcoma Cells) | 1.97 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Purine ribonucleoside monophosphate biosynthesis | |
| Pyrimidine biosynthesis | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
No pre-computed analogs available. Try a structural similarity search.