UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1-hydroxy-1-phosphono-octyl)phosphonic (1-hydroxy-1-phosphono-octyl)pho…

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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 980 0.49 Binding ≤ 10μM
GGPPS-1-E Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.44 Binding ≤ 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) 0.66 -0.67 -229.03 2 7 -3 144 287.165 8 ↓
Hi High (pH 8-9.5) 0.66 0.44 -384.72 1 7 -4 147 286.157 8 ↓
Mid Mid (pH 6-8) 0.66 -1.81 -112.41 3 7 -2 141 288.173 8 ↓

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: (1-hydroxy-1-phosphono-butyl)phosphonic (1-hydroxy-1-phosphono-butyl)pho…

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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 5040 0.57 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 9100 0.54 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) -1.36 -3.78 -224.7 2 7 -3 144 231.057 4 ↓
Hi High (pH 8-9.5) -1.36 -2.68 -378.05 1 7 -4 147 230.049 4 ↓

Analogs

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Popular Name: Incadronate Incadronate

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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 230 0.55 Binding ≤ 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) -0.04 -0.01 -136.78 3 7 -2 140 285.173 4 ↓
Lo Low (pH 4.5-6) -0.04 -1.13 -52.44 4 7 -1 137 286.181 4 ↓

Analogs

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Popular Name: Neridronate Neridronate

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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 64 0.63 Binding ≤ 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) -2.45 -4.84 -221.08 5 8 -2 171 275.134 7 ↓
Hi High (pH 8-9.5) -2.45 -3.74 -366.13 4 8 -3 174 274.126 7 ↓
Mid Mid (pH 6-8) -2.45 -6.16 -126.04 6 8 -1 169 276.142 7 ↓

Analogs

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Popular Name: Risedronic acid Risedronic 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 1300 0.48 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 1340 0.48 Binding ≤ 10μM
Q8ST54-1-E Hexokinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.43 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 3500 0.45 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 3500 0.45 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) -2.29 -3.41 -224 2 8 -3 157 280.089 4 ↓
Hi High (pH 8-9.5) -2.29 -2.3 -380.72 1 8 -4 159 279.081 4 ↓
Mid Mid (pH 6-8) -2.29 -4.83 -114.76 3 8 -2 154 281.097 4 ↓

Analogs

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Popular Name: Pamidronic Acid Pamidronic 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 56 0.78 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.72 Binding ≤ 10μM
Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 200 0.72 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) -3.73 -7.22 -173.72 5 8 -2 171 233.053 4 ↓
Mid Mid (pH 6-8) -3.73 -8.33 -82.31 6 8 -1 169 234.061 4 ↓

Analogs

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Popular Name: Alendronate sodium Alendronate sodium

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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 950 0.60 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.70 Binding ≤ 10μM
Z50594-3-O Mus Musculus (cluster #3 Of 9), Other Other 50 0.73 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 100 0.70 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) -3.46 -6.41 -192.84 5 8 -2 171 247.08 5 ↓
Mid Mid (pH 6-8) -3.46 -7.52 -96.13 6 8 -1 169 248.088 5 ↓

Analogs

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Popular Name: Risedronate sodium Risedronate sodium

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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 82 0.58 Binding ≤ 10μM
Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
Q197X6-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.59 Binding ≤ 10μM
Q8WS26-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
Z50418-6-O Trypanosoma Brucei (cluster #6 Of 6), Other Other 8600 0.42 Functional ≤ 10μM
Z50425-17-O Plasmodium Falciparum (cluster #17 Of 22), Other Other 1400 0.48 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 2300 0.46 Functional ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 490 0.52 Functional ≤ 10μM
Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 300 0.54 Functional ≤ 10μM
Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 8600 0.42 Functional ≤ 10μM
Z50759-2-O Dictyostelium Discoideum (cluster #2 Of 2), Other Other 3000 0.45 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 2400 0.46 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) -2.23 -3.55 -231.08 2 8 -3 157 280.089 4 ↓
Hi High (pH 8-9.5) -2.23 -2.31 -381.96 1 8 -4 159 279.081 4 ↓
Mid Mid (pH 6-8) -2.23 -4.53 -107.38 3 8 -2 154 281.097 4 ↓

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 ↓

Analogs

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Popular Name: [1-phosphono-2-(3-pyridyl)ethyl]phosphonic [1-phosphono-2-(3-pyridyl)ethyl]…

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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 7 0.71 Binding ≤ 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) -1.66 -0.41 -231.67 1 7 -3 136 264.09 4 ↓
Hi High (pH 8-9.5) -1.66 0.69 -392.03 0 7 -4 139 263.082 4 ↓
Mid Mid (pH 6-8) -1.66 -1.38 -106.77 2 7 -2 134 265.098 4 ↓

Analogs

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Popular Name: Piridronic acid Piridronic 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 4 0.73 Binding ≤ 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) -1.60 -0.24 -240.46 1 7 -3 136 264.09 4 ↓
Hi High (pH 8-9.5) -1.60 0.86 -399.92 0 7 -4 139 263.082 4 ↓
Mid Mid (pH 6-8) -1.60 -1.42 -115.73 2 7 -2 134 265.098 4 ↓

Analogs

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Popular Name: Ibandronate sodium Ibandronate sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-2-E Squalene Synthetase (cluster #2 Of 4), Eukaryotic Eukaryotes 640 0.46 Binding ≤ 10μM
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.47 Binding ≤ 10μM
Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 960 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) -0.56 -0.37 -173.95 3 8 -2 148 317.215 9 ↓
Hi High (pH 8-9.5) -0.56 0.81 -304.39 2 8 -3 151 316.207 9 ↓
Mid Mid (pH 6-8) -0.56 -1.47 -87.19 4 8 -1 145 318.223 9 ↓

Parameters Provided:

target.name = FPPS-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'FPPS-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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