UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid (1-Hydroxy-2-(imidazo[1,2-a]pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
GGPPS-1-E Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 670 0.43 Binding ≤ 10μM
ISPA-1-B Geranyltranstransferase (cluster #1 Of 1), Bacterial Bacteria 1100 0.42 Binding ≤ 10μM
GGPPS-1-F Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Fungal Fungi 340 0.45 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 1880 0.40 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 1880 0.40 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 3000 0.39 Functional ≤ 10μM

Physical Representations

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) -1.40 -1.05 -232.31 2 9 -3 161 319.126 4 ↓
Hi High (pH 8-9.5) -1.40 -0.33 -404.84 1 9 -4 164 318.118 4 ↓
Hi High (pH 8-9.5) 2.29 2.71 -6.35 2 3 0 41 233.311 3 ↓

Analogs

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Popular Name: Zoledronic Acid Zoledronic Acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
GGPPS-1-E Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.49 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.61 Binding ≤ 10μM
ISPA-1-B Geranyltranstransferase (cluster #1 Of 1), Bacterial Bacteria 1100 0.52 Binding ≤ 10μM
GGPPS-1-F Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Fungal Fungi 660 0.54 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 790 0.53 Functional ≤ 10μM
Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 34 0.65 Functional ≤ 10μM
Z50759-2-O Dictyostelium Discoideum (cluster #2 Of 2), Other Other 2900 0.48 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 8300 0.44 Functional ≤ 10μM

Physical Representations

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) -3.12 -2.4 -165.36 3 9 -2 163 270.074 4 ↓
Hi High (pH 8-9.5) -3.12 -1.74 -366.18 1 9 -4 164 268.058 4 ↓
Mid Mid (pH 6-8) -3.12 -3.45 -71.58 4 9 -1 160 271.082 4 ↓

Parameters Provided:

annotation.name = ISPA_ECOLI
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ISPA\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=ISPA_ECOLI&filter.purchasability=purchasable

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