UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26257210
26257210
26264583
26264583

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,6,7-trihydroxy-2,8-d (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 30 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 30 0.28 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) -0.30 7.5 -244.62 3 13 -3 226 535.478 12 ↓
Lo Low (pH 4.5-6) -0.30 5.59 -137.8 4 13 -2 223 536.486 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4-hydroxy-2,8-dioxabicyclo[3 (1S,3R,4S,5R)-1-[(4S,5R)-4-aceto…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 57 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 10μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 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) 1.53 11.54 -233.05 1 11 -3 185 503.48 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,4S,5S)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4-hydroxy-2,8-dioxabicyclo[3 (1R,3R,4S,5S)-1-[(4S,5R)-4-aceto…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 57 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 10μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 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) 1.53 13.36 -243.15 1 11 -3 185 503.48 12 ↓

Analogs

43366097
43366097
43366099
43366099

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-butoxy-4,7-dihydroxy (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 2 0.29 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 2 0.29 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) 1.75 12.68 -259.61 2 13 -3 215 591.586 16 ↓
Lo Low (pH 4.5-6) 1.75 10.55 -130.74 3 13 -2 212 592.594 16 ↓

Analogs

43366097
43366097
43366099
43366099

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-butoxy-4,7-dihydroxy (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 2 0.29 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 2 0.29 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) 1.75 11.71 -257.79 2 13 -3 215 591.586 16 ↓
Lo Low (pH 4.5-6) 1.75 10.36 -129.41 3 13 -2 212 592.594 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-ethoxycarbonyloxy-4, (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 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) 0.54 12.55 -253.58 2 15 -3 241 607.541 16 ↓
Lo Low (pH 4.5-6) 0.54 10.42 -127.28 3 15 -2 238 608.549 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-ethoxycarbonyloxy-4, (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 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) 0.54 11.57 -252.03 2 15 -3 241 607.541 16 ↓
Lo Low (pH 4.5-6) 0.54 10.22 -126.15 3 15 -2 238 608.549 16 ↓

Analogs

43366114
43366114

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-pentan (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.6 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.6 0.26 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) 1.83 14.21 -255.46 2 14 -3 232 619.596 17 ↓
Lo Low (pH 4.5-6) 1.83 12.08 -127.63 3 14 -2 229 620.604 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-pentan (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.6 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.6 0.26 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) 1.83 13.23 -253.8 2 14 -3 232 619.596 17 ↓
Lo Low (pH 4.5-6) 1.83 11.88 -126.42 3 14 -2 229 620.604 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-methox (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 3.5 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 3.5 0.28 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) 0.17 11.23 -247.82 2 15 -3 241 593.514 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabic (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 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) 3.44 15.75 -245.61 2 12 -3 206 605.657 18 ↓
Lo Low (pH 4.5-6) 3.44 13.79 -141.66 3 12 -2 203 606.665 18 ↓
Lo Low (pH 4.5-6) 3.44 13.6 -120.75 3 12 -2 203 606.665 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabic (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 1.8 0.28 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) 3.44 14.76 -243.85 2 12 -3 206 605.657 18 ↓
Lo Low (pH 4.5-6) 3.44 12.85 -138.32 3 12 -2 203 606.665 18 ↓
Lo Low (pH 4.5-6) 3.44 13.41 -119.29 3 12 -2 203 606.665 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[4-(1-naphthyl)butyl]-2,8-dioxabicyclo[3.2.1]octan (1S,3S,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1800 0.21 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) 1.85 12.41 -248.25 2 12 -3 206 543.501 12 ↓
Lo Low (pH 4.5-6) 1.85 10.45 -143.1 3 12 -2 203 544.509 12 ↓
Lo Low (pH 4.5-6) 1.85 10.27 -122.47 3 12 -2 203 544.509 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[4-(1-naphthyl)butyl]-2,8-dioxabicyclo[3.2.1]octan (1S,3R,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 1800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 1800 0.21 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) 1.85 11.42 -245.85 2 12 -3 206 543.501 12 ↓
Lo Low (pH 4.5-6) 1.85 9.51 -139.18 3 12 -2 203 544.509 12 ↓
Lo Low (pH 4.5-6) 1.85 10.07 -120.98 3 12 -2 203 544.509 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylene-6-phenyl-4-propanoyl (1S,3S,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 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) 1.68 14.21 -255.45 2 14 -3 232 619.596 17 ↓
Lo Low (pH 4.5-6) 1.68 12.07 -127.44 3 14 -2 229 620.604 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylene-6-phenyl-4-propanoyl (1S,3R,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 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) 1.68 13.22 -253.76 2 14 -3 232 619.596 17 ↓
Lo Low (pH 4.5-6) 1.68 11.87 -126.32 3 14 -2 229 620.604 17 ↓

Analogs

43366097
43366097
43366099
43366099

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-propox (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 10 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 10 0.27 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) 1.20 11.9 -259.27 2 13 -3 215 577.559 15 ↓
Lo Low (pH 4.5-6) 1.20 9.76 -130.56 3 13 -2 212 578.567 15 ↓

Analogs

43366097
43366097
43366099
43366099

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-propox (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 10 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 10 0.27 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) 1.20 10.93 -257.3 2 13 -3 215 577.559 15 ↓
Lo Low (pH 4.5-6) 1.20 9.58 -129.17 3 13 -2 212 578.567 15 ↓

Analogs

43366097
43366097
43366099
43366099

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-methox (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 22 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 22 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 22 0.27 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) 0.32 9.86 -244.43 2 13 -3 215 549.505 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(5S)-5-methyl-3-methyl (1S,3S,4R,5R,6R,7R)-6-[(E,4S,6S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 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) 3.08 16.44 -256.64 2 12 -3 206 629.679 17 ↓
Lo Low (pH 4.5-6) 3.08 14.3 -126.87 3 12 -2 203 630.687 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(5S)-5-methyl-3-methyl (1S,3R,4R,5R,6R,7R)-6-[(E,4S,6S)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 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) 3.08 15.46 -254.53 2 12 -3 206 629.679 17 ↓
Lo Low (pH 4.5-6) 3.08 14.1 -125.54 3 12 -2 203 630.687 17 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4, (1S,3S,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 362 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 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) 1.70 11.86 -244.55 2 12 -3 206 521.495 14 ↓
Lo Low (pH 4.5-6) 1.70 9.89 -141.53 3 12 -2 203 522.503 14 ↓
Lo Low (pH 4.5-6) 1.70 9.71 -120.52 3 12 -2 203 522.503 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-(6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4, (1S,3R,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 362 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 362 0.24 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) 1.70 10.86 -242.71 2 12 -3 206 521.495 14 ↓
Lo Low (pH 4.5-6) 1.70 8.95 -137.9 3 12 -2 203 522.503 14 ↓
Lo Low (pH 4.5-6) 1.70 9.51 -119.01 3 12 -2 203 522.503 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-(ethylcarbamoyloxy)- (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 16 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 16 0.25 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) 0.34 9.63 -256.09 3 15 -3 244 606.557 15 ↓
Lo Low (pH 4.5-6) 0.34 7.49 -128.8 4 15 -2 241 607.565 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-(ethylcarbamoyloxy)- (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 16 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 16 0.25 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) 0.34 8.65 -254.43 3 15 -3 244 606.557 15 ↓
Lo Low (pH 4.5-6) 0.34 7.3 -127.74 4 15 -2 241 607.565 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-(3-met (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 5.6 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 5.6 0.26 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) 1.35 13.5 -252.58 2 14 -3 232 617.58 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-[(2S)- (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 18 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 18 0.25 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) 1.82 13.96 -257.91 2 14 -3 232 619.596 16 ↓
Lo Low (pH 4.5-6) 1.82 11.83 -129.11 3 14 -2 229 620.604 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-[(2S)- (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 18 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 18 0.25 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) 1.82 12.98 -256.43 2 14 -3 232 619.596 16 ↓
Lo Low (pH 4.5-6) 1.82 11.62 -127.9 3 14 -2 229 620.604 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(5S)-5-methyl-6-phenyl-hexyl]-2,8-dioxabicyclo[3. (1S,3S,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 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) 1.69 12.16 -244.74 2 12 -3 206 535.522 14 ↓
Lo Low (pH 4.5-6) 1.69 10.19 -141.37 3 12 -2 203 536.53 14 ↓
Lo Low (pH 4.5-6) 1.69 10.02 -120.36 3 12 -2 203 536.53 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(5S)-5-methyl-6-phenyl-hexyl]-2,8-dioxabicyclo[3. (1S,3R,4R,5R,6R,7R)-6-butanoylox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 110 0.26 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) 1.69 11.16 -242.71 2 12 -3 206 535.522 14 ↓
Lo Low (pH 4.5-6) 1.69 9.26 -137.78 3 12 -2 203 536.53 14 ↓
Lo Low (pH 4.5-6) 1.69 9.81 -118.82 3 12 -2 203 536.53 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-propan (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 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) 0.76 12.67 -255.52 2 14 -3 232 591.542 15 ↓
Lo Low (pH 4.5-6) 0.77 10.54 -127.81 3 14 -2 229 592.55 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-propan (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 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) 0.76 11.69 -253.79 2 14 -3 232 591.542 15 ↓
Lo Low (pH 4.5-6) 0.77 10.33 -126.7 3 14 -2 229 592.55 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-(cyclopropylcarbamoy (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 3.2 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 3.2 0.27 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) 0.33 10.11 -254.45 3 15 -3 244 618.568 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(4-phenylbutyl)-2,8-dioxabic (1S,3S,4R,5R,6R,7R)-6-[(4R,6S)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 137 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 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) 2.43 14.19 -245.46 2 12 -3 206 577.603 16 ↓
Lo Low (pH 4.5-6) 2.43 12.23 -141.25 3 12 -2 203 578.611 16 ↓
Lo Low (pH 4.5-6) 2.43 12.04 -120.46 3 12 -2 203 578.611 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4,6-dimethyloctanoyl]oxy-4,7-dihydroxy-1-(4-phenylbutyl)-2,8-dioxabic (1S,3R,4R,5R,6R,7R)-6-[(4R,6S)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 137 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 137 0.23 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) 2.43 13.2 -243.6 2 12 -3 206 577.603 16 ↓
Lo Low (pH 4.5-6) 2.43 11.29 -138.04 3 12 -2 203 578.611 16 ↓
Lo Low (pH 4.5-6) 2.43 11.85 -118.86 3 12 -2 203 578.611 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4S,5R,6R,7R)-6-acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydrox (1S,3R,4S,5R,6R,7R)-6-acetoxy-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 36 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 36.1 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 36.1 0.25 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) 0.40 11.53 -250.51 2 14 -3 232 577.515 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-butanoyloxy-4,7-dihy (1S,3S,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 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) 1.32 13.43 -255.45 2 14 -3 232 605.569 16 ↓
Lo Low (pH 4.5-6) 1.32 11.3 -127.59 3 14 -2 229 606.577 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-butanoyloxy-4,7-dihy (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 9.2 0.26 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) 1.32 12.45 -253.76 2 14 -3 232 605.569 16 ↓
Lo Low (pH 4.5-6) 1.32 11.1 -126.44 3 14 -2 229 606.577 16 ↓

Parameters Provided:

ring.id = 52236
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 52236 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52236&filter.purchasability=annotated

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