| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 29th, 2008 | 15 | Yes |
Popular Name: 7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine 7H-Pyrrolo[3,2-f]quinazoline-1,3…
Find On: PubMed — Wikipedia — Google
CAS Number: 65795-37-1
| 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 | 3.47 | -26.38 | 6 | 5 | 1 | 95 | 200.225 | 0 | ↓ |
| Mid Mid (pH 6-8) | 1.12 | 2.99 | -11.68 | 5 | 5 | 0 | 94 | 199.217 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1000 | 0.56 | Binding ≤ 10μM |
| DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 23 | 0.71 | Binding ≤ 10μM |
| Z80152-1-O | HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other | Other | 1450 | 0.54 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1000 | 0.56 | Binding ≤ 1μM |
| DYR_CANAX | P22906 | Dihydrofolate Reductase, Canax | 23 | 0.71 | Binding ≤ 1μM |
| DYR_CANAX | P22906 | Dihydrofolate Reductase, Canax | 23 | 0.71 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1000 | 0.56 | Binding ≤ 10μM |
| Z80152 | Z80152 | HCT-8 (Ileocecal Adenocarcinoma) | 1450 | 0.54 | 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.