| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 14th, 2009 | 21 | Yes |
Popular Name: 3-(4-fluorophenyl)-2-(2-pyridyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole 3-(4-fluorophenyl)-2-(2-pyridyl)…
None
| 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) | 3.35 | 9.08 | -10.75 | 0 | 3 | 0 | 31 | 279.318 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 3.35 | 9.27 | -30.29 | 1 | 3 | 1 | 32 | 280.326 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THB-1-E | Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1320 | 0.39 | Binding ≤ 10μM |
| Z80951-1-O | NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other | Other | 3330 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THB_HUMAN | P10828 | Thyroid Hormone Receptor Beta-1, Human | 1320 | 0.39 | Binding ≤ 10μM |
| Z80951 | Z80951 | NIH3T3 (Fibroblasts) | 3330 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
