| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 11th, 2009 | 35 | No |
Popular Name: 3-(4-Pyridine)acrylic acid 3-(4-Pyridine)acrylic acid
Find On: PubMed — Wikipedia — Google
CAS Number: 84228-93-3
| 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) | -1.19 | 6.58 | -135.09 | 4 | 12 | -2 | 208 | 476.449 | 10 | ↓ |
| Hi High (pH 8-9.5) | -0.74 | 5.48 | -177.48 | 3 | 12 | -3 | 211 | 475.441 | 10 | ↓ |
| Lo Low (pH 4.5-6) | -1.19 | 5.46 | -83.12 | 5 | 12 | -1 | 205 | 477.457 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 460 | 0.25 | Binding ≤ 10μM |
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 2600 | 0.22 | Binding ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 5520 | 0.21 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 460 | 0.25 | Binding ≤ 1μM |
| DYR_LACCA | P00381 | Dihydrofolate Reductase, Lacca | 2600 | 0.22 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 460 | 0.25 | Binding ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 5520 | 0.21 | 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.