| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 25 | 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) | 2.70 | 3.67 | -13.53 | 2 | 6 | 0 | 96 | 364.781 | 0 | ↓ |
| Hi High (pH 8-9.5) | 2.70 | 5.33 | -120.39 | 0 | 6 | -2 | 102 | 362.765 | 0 | ↓ |
| Mid Mid (pH 6-8) | 2.70 | 4.33 | -46.69 | 1 | 6 | -1 | 99 | 363.773 | 0 | ↓ |
| Mid Mid (pH 6-8) | 2.70 | 4.67 | -46.16 | 1 | 6 | -1 | 99 | 363.773 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CBR1-1-E | Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 520 | 0.35 | Binding ≤ 10μM |
| HS90A-1-E | Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic | Eukaryotes | 530 | 0.35 | Binding ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 25 | 0.43 | Binding ≤ 10μM |
| PGH2-7-E | Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic | Eukaryotes | 27 | 0.42 | Binding ≤ 10μM |
| SRC-1-E | Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic | Eukaryotes | 180 | 0.38 | Binding ≤ 10μM |
| HSC82-1-F | Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal | Fungi | 200 | 0.38 | Binding ≤ 10μM |
| HSP82-1-F | Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal | Fungi | 19 | 0.43 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 7200 | 0.29 | Functional ≤ 10μM |
| Z50602-2-O | Human Herpesvirus 1 (cluster #2 Of 5), Other | Other | 200 | 0.38 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 89 | 0.39 | Functional ≤ 10μM |
| Z80339-1-O | NRK (cluster #1 Of 1), Other | Other | 290 | 0.37 | Functional ≤ 10μM |
| Z80475-1-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other | Other | 38 | 0.42 | Functional ≤ 10μM |
| Z80622-1-O | 3Y1 Cell Line (cluster #1 Of 1), Other | Other | 700 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CBR1_HUMAN | P16152 | Carbonyl Reductase [NADPH] 1, Human | 520 | 0.35 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 27 | 0.42 | Binding ≤ 1μM |
| HSC82_YEAST | P15108 | Heat Shock Protein HSP 90 (HSC82), Yeast | 200 | 0.38 | Binding ≤ 1μM |
| HSP82_YEAST | P02829 | Heat Shock Protein HSP 90 (HSP82), Yeast | 19 | 0.43 | Binding ≤ 1μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 150 | 0.38 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 150 | 0.38 | Binding ≤ 1μM |
| SRC_RAT | Q9WUD9 | Tyrosine-protein Kinase SRC, Rat | 180 | 0.38 | Binding ≤ 1μM |
| CBR1_HUMAN | P16152 | Carbonyl Reductase [NADPH] 1, Human | 3270 | 0.31 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 27 | 0.42 | Binding ≤ 10μM |
| HSC82_YEAST | P15108 | Heat Shock Protein HSP 90 (HSC82), Yeast | 200 | 0.38 | Binding ≤ 10μM |
| HSP82_YEAST | P02829 | Heat Shock Protein HSP 90 (HSP82), Yeast | 19 | 0.43 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 150 | 0.38 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 150 | 0.38 | Binding ≤ 10μM |
| SRC_RAT | Q9WUD9 | Tyrosine-protein Kinase SRC, Rat | 180 | 0.38 | Binding ≤ 10μM |
| Z80622 | Z80622 | 3Y1 Cell Line | 700 | 0.34 | Functional ≤ 10μM |
| Z50602 | Z50602 | Human Herpesvirus 1 | 200 | 0.38 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 23 | 0.43 | Functional ≤ 10μM |
| Z80339 | Z80339 | NRK | 290 | 0.37 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5600 | 0.29 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 37.5 | 0.42 | 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 | |
| Nicotinamide salvaging | |
| 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 | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| The NLRP3 inflammasome | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated vascular permeability | |
| vRNP Assembly |
