| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 40 | No |
| 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) | 1.52 | 3.25 | -48.59 | 3 | 11 | -1 | 170 | 559.636 | 5 | ↓ |
| Ref Reference (pH 7) | 1.28 | 0.74 | -46.33 | 3 | 11 | -1 | 171 | 559.636 | 5 | ↓ |
| Lo Low (pH 4.5-6) | -0.88 | 4.88 | -17.23 | 3 | 11 | 0 | 164 | 560.644 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.52 | 2.39 | -20.39 | 4 | 11 | 0 | 167 | 560.644 | 5 | ↓ |
| Lo Low (pH 4.5-6) | -0.88 | 4.74 | -17.05 | 3 | 11 | 0 | 164 | 560.644 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.52 | 2.17 | -18.75 | 4 | 11 | 0 | 167 | 560.644 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.28 | -0.13 | -16.66 | 4 | 11 | 0 | 168 | 560.644 | 5 | ↓ |
| Lo Low (pH 4.5-6) | -1.12 | 1.95 | -13.81 | 3 | 11 | 0 | 165 | 560.644 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | HSP82_YEAST; UBC19_ARATH | ChEBI |
| Reactome Database Links | REACT_115865 | ChEBI |
| 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 | 775 | 0.21 | Binding ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 670 | 0.22 | Binding ≤ 10μM |
| HSP90-1-E | Heat Shock Protein HSP 90 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2000 | 0.20 | Binding ≤ 10μM |
| ERBB2-3-E | Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 50 | 0.26 | Functional ≤ 10μM |
| ESR1-2-E | Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic | Eukaryotes | 60 | 0.25 | Functional ≤ 10μM |
| ESR2-1-E | Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.25 | Functional ≤ 10μM |
| HS90A-1-E | Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 60 | 0.25 | Functional ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 60 | 0.25 | Functional ≤ 10μM |
| HSP82-1-F | Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal | Fungi | 4800 | 0.19 | Binding ≤ 10μM |
| Z50347-1-O | Saccharomyces Cerevisiae (cluster #1 Of 1), Other | Other | 4800 | 0.19 | Binding ≤ 10μM |
| Z103205-1-O | A431 (cluster #1 Of 4), Other | Other | 200 | 0.23 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 25 | 0.27 | Functional ≤ 10μM |
| Z80186-4-O | K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other | Other | 22 | 0.27 | Functional ≤ 10μM |
| Z80224-9-O | MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other | Other | 9600 | 0.18 | Functional ≤ 10μM |
| Z80262-1-O | NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other | Other | 36 | 0.26 | Functional ≤ 10μM |
| Z80359-1-O | P19 (cluster #1 Of 1), Other | Other | 100 | 0.25 | Functional ≤ 10μM |
| Z80475-1-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other | Other | 70 | 0.25 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 30 | 0.26 | Functional ≤ 10μM |
| Z81034-2-O | A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other | Other | 3 | 0.30 | Functional ≤ 10μM |
| Z81186-1-O | LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other | Other | 450 | 0.22 | Functional ≤ 10μM |
| Z81331-5-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other | Other | 6 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 20 | 0.27 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 20 | 0.27 | Binding ≤ 1μM |
| HSP90_RABIT | P11500 | Heat Shock Protein HSP 90, Rabit | 2000 | 0.20 | Binding ≤ 10μM |
| HSP82_YEAST | P02829 | Heat Shock Protein HSP 90 (HSP82), Yeast | 1200 | 0.21 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 1200 | 0.21 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 1200 | 0.21 | Binding ≤ 10μM |
| Z50347 | Z50347 | Saccharomyces Cerevisiae | 4800 | 0.19 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 3.4 | 0.30 | Functional ≤ 10μM |
| Z103205 | Z103205 | A431 | 200 | 0.23 | Functional ≤ 10μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 60 | 0.25 | Functional ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 60 | 0.25 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 30 | 0.26 | Functional ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 200 | 0.23 | Functional ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 200 | 0.23 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 24.5 | 0.27 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 22.1 | 0.27 | Functional ≤ 10μM |
| Z81186 | Z81186 | LS174T (Colon Adencocarcinoma Cells) | 450 | 0.22 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 16.1 | 0.27 | Functional ≤ 10μM |
| Z80262 | Z80262 | NCI-H1975 (Bronchoalveolar Carcinoma Cells) | 36 | 0.26 | Functional ≤ 10μM |
| Z80359 | Z80359 | P19 | 100 | 0.25 | Functional ≤ 10μM |
| ERBB2_HUMAN | P04626 | Receptor Protein-tyrosine Kinase ErbB-2, Human | 50 | 0.26 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 15.8 | 0.27 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 6.2 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Attenuation phase | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| Downregulation of ERBB2:ERBB3 signaling | |
| eNOS activation | |
| EPHA-mediated growth cone collapse | |
| GRB2 events in ERBB2 signaling | |
| GRB7 events in ERBB2 signaling | |
| HSF1 activation | |
| HSF1-dependent transactivation | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 | |
| PI3K events in ERBB2 signaling | |
| PIP3 activates AKT signaling | |
| PLCG1 events in ERBB2 signaling | |
| 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 | |
| Sema4D induced cell migration and growth-cone collapse | |
| SHC1 events in ERBB2 signaling | |
| 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 |
