| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 28 | Yes |
| 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) | 4.38 | 8.76 | -47 | 4 | 8 | 1 | 105 | 513.385 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.30 | 8.94 | -2.19 | 0 | 0 | 0 | 0 | 194.343 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 4.38 | 9.02 | -99.68 | 5 | 8 | 2 | 106 | 514.393 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 4.38 | 4.66 | -86.94 | 5 | 8 | 2 | 106 | 514.393 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | HSP | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A-2-E | Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic | Eukaryotes | 60 | 0.36 | Binding ≤ 10μM |
| HS90B-2-E | Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 50 | 0.37 | Binding ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6000 | 0.26 | Functional ≤ 10μM |
| Z80244-4-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other | Other | 70 | 0.36 | Functional ≤ 10μM |
| Z80291-2-O | MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other | Other | 1000 | 0.30 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 50 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 59.6 | 0.36 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 10.2 | 0.40 | Binding ≤ 1μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 59.6 | 0.36 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 10.2 | 0.40 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 2200 | 0.28 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 58 | 0.36 | Functional ≤ 10μM |
| Z80291 | Z80291 | MRC5 (Embryonic Lung Fibroblast Cells) | 1000 | 0.30 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 50 | 0.37 | 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 | |
| The NLRP3 inflammasome | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated vascular permeability | |
| vRNP Assembly |
No pre-computed analogs available. Try a structural similarity search.
