| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 17 | Yes |
Popular Name: Cycloguanil hydrochloride Cycloguanil hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 152-53-4 , [152-53-4]
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
CI-501; CN-14329-23A; PAM-MR-807-23A; TCMDC-125837
| 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) | 0.90 | 7.06 | -25.38 | 5 | 5 | 1 | 82 | 252.729 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.16 | 6.71 | -4.72 | 4 | 5 | 0 | 75 | 251.721 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-3-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 82 | 0.58 | Binding ≤ 10μM |
| DYR-2-E | Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 110 | 0.57 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5800 | 0.43 | Functional ≤ 10μM |
| DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 450 | 0.52 | Binding ≤ 10μM |
| Z50425-7-O | Plasmodium Falciparum (cluster #7 Of 22), Other | Other | 8 | 0.67 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 110 | 0.57 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 23.3 | 0.63 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1.1 | 0.74 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 55.6 | 0.60 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 23.3 | 0.63 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1.1 | 0.74 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 55.6 | 0.60 | Binding ≤ 10μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 110 | 0.57 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 2400 | 0.46 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 116.4 | 0.57 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
No pre-computed analogs available. Try a structural similarity search.