| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 22nd, 2008 | 20 | Yes |
Popular Name: 3-chloro-4-[(1R,2S)-1,2-diamino-2-(2-chloro-4-hydroxy-phenyl)ethyl]phenol 3-chloro-4-[(1R,2S)-1,2-diamino-…
| 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) | -1.21 | -0.12 | -38.57 | 7 | 4 | 1 | 94 | 314.192 | 3 | ↓ |
| Hi High (pH 8-9.5) | -1.21 | -0.26 | -8.95 | 6 | 4 | 0 | 93 | 313.184 | 3 | ↓ |
| Mid Mid (pH 6-8) | -1.21 | -0.23 | -40.64 | 7 | 4 | 1 | 94 | 314.192 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1500 | 0.41 | Functional ≤ 10μM |
| Z80226-1-O | MCF7-2A (cluster #1 Of 1), Other | Other | 1500 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 1500 | 0.41 | Functional ≤ 10μM |
| Z80226 | Z80226 | MCF7-2A | 1500 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
