| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 3rd, 2008 | 32 | Yes |
Popular Name: Lometrexol Lometrexol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106400-81-1 , 120408-07-3
| 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) | -1.12 | 8.18 | -127.86 | 5 | 11 | -2 | 193 | 441.444 | 9 | ↓ |
| Ref Reference (pH 7) | -1.12 | 7.51 | -139.85 | 5 | 11 | -2 | 193 | 441.444 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.12 | 5.53 | -83.64 | 6 | 11 | -1 | 190 | 442.452 | 9 | ↓ |
| Lo Low (pH 4.5-6) | -1.12 | 6.23 | -71.27 | 6 | 11 | -1 | 190 | 442.452 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.30 | Binding ≤ 10μM |
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 780 | 0.27 | Binding ≤ 10μM |
| TYSY-1-E | Thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 30 | 0.33 | Binding ≤ 10μM |
| PUR2-1-E | GAR Transformylase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.30 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 59 | 0.32 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 8 | 0.35 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 16 | 0.34 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 18 | 0.34 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 1500 | 0.25 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 1500 | 0.25 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 38 | 0.32 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 31 | 0.33 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 31 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PUR2_MOUSE | Q64737 | GAR Transformylase, Mouse | 0.1 | 0.44 | Binding ≤ 1μM |
| PUR2_HUMAN | P22102 | GAR Transformylase, Human | 130 | 0.30 | Binding ≤ 1μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 30 | 0.33 | Binding ≤ 1μM |
| PUR2_MOUSE | Q64737 | GAR Transformylase, Mouse | 0.1 | 0.44 | Binding ≤ 10μM |
| PUR2_HUMAN | P22102 | GAR Transformylase, Human | 130 | 0.30 | Binding ≤ 10μM |
| TYSY_MOUSE | P07607 | Thymidylate Synthase, Mouse | 30 | 0.33 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 130 | 0.30 | Functional ≤ 10μM |
| PUR2_MOUSE | Q64737 | GAR Transformylase, Mouse | 120 | 0.30 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 1.2 | 0.39 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 18 | 0.34 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 1500 | 0.25 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 59 | 0.32 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 29.7 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Purine ribonucleoside monophosphate biosynthesis | |
| Pyrimidine biosynthesis |
