| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 20th, 2011 | 32 | Yes |
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) | 3.52 | 9.42 | -47.89 | 4 | 6 | 1 | 82 | 435.592 | 1 | ↓ |
| Hi High (pH 8-9.5) | 3.52 | 7.17 | -13.97 | 3 | 6 | 0 | 80 | 434.584 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A-1-E | Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic | Eukaryotes | 96 | 0.31 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2600 | 0.24 | Binding ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 32 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 96 | 0.31 | Binding ≤ 1μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 96 | 0.31 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2600 | 0.24 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 32 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Attenuation phase | |
| eNOS activation | |
| EPHA-mediated growth cone collapse | |
| HSF1 activation | |
| HSF1-dependent transactivation | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Scavenging by Class F Receptors | |
| Sema3A PAK dependent Axon repulsion | |
| Signaling by constitutively active EGFR | |
| Signaling by ERBB2 | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated vascular permeability | |
| Voltage gated Potassium channels | |
| vRNP Assembly |
No pre-computed analogs available. Try a structural similarity search.
