UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[[…

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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) 3.63 8.4 -6.68 0 2 0 34 302.317 3 ↓
Mid Mid (pH 6-8) 4.44 7.37 -32.68 0 2 -1 40 301.309 3 ↓

Analogs

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Popular Name: (5S)-5-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(2,4-dichlorophenyl)meth…

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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) 4.01 8.12 -6.55 0 2 0 34 303.21 2 ↓
Mid Mid (pH 6-8) 4.83 7.13 -35.04 0 2 -1 40 302.202 2 ↓

Analogs

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Popular Name: (5R)-5-[(3R)-3,7-dimethyloctyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(3R)-3,7-dimethyloctyl]-…

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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) 4.64 10.01 -4.14 0 2 0 34 284.465 7 ↓
Mid Mid (pH 6-8) 4.17 9 -35.65 0 2 -1 40 283.457 7 ↓

Analogs

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Popular Name: (5R)-5-[(3R)-3,7-dimethyloct-6-enyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(3R)-3,7-dimethyloct-6-e…

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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) 4.67 9.93 -4.54 0 2 0 34 282.449 6 ↓
Mid Mid (pH 6-8) 4.20 8.92 -36.01 0 2 -1 40 281.441 6 ↓

Analogs

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Popular Name: (5R)-5-allyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-allyl-4-hydroxy-3,5-dimet…

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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) 1.84 5.08 -4.14 0 2 0 34 184.26 2 ↓
Mid Mid (pH 6-8) 2.66 4.1 -33.62 0 2 -1 40 183.252 2 ↓

Analogs

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Popular Name: (5R)-5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(3-benzoylphenyl)methyl]…

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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) 4.16 10.63 -10.37 0 3 0 51 338.428 4 ↓
Mid Mid (pH 6-8) 3.69 9.62 -37.61 0 3 -1 57 337.42 4 ↓

Analogs

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Popular Name: (5R)-3-ethyl-5-[2-(2-hexoxyethoxy)ethyl]-4-hydroxy-5-methyl-thiophen-2-one (5R)-3-ethyl-5-[2-(2-hexoxyethox…

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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) 3.93 7.6 -11.32 0 4 0 53 330.49 12 ↓
Mid Mid (pH 6-8) 4.51 7.61 -39.27 0 4 -1 59 329.482 12 ↓

Analogs

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Popular Name: (5S)-3-ethyl-5-[2-(2-hexoxyethoxy)ethyl]-4-hydroxy-5-methyl-thiophen-2-one (5S)-3-ethyl-5-[2-(2-hexoxyethox…

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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) 3.93 7.58 -10.37 0 4 0 53 330.49 12 ↓
Mid Mid (pH 6-8) 3.93 7.61 -7.32 0 4 0 53 330.49 12 ↓
Mid Mid (pH 6-8) 4.51 7.58 -38 0 4 -1 59 329.482 12 ↓

Analogs

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Popular Name: (5S)-4-hydroxy-5-methyl-3-propyl-5H-thiophen-2-one (5S)-4-hydroxy-5-methyl-3-propyl…

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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) 1.92 3.8 -10.33 0 2 0 34 172.249 2 ↓
Mid Mid (pH 6-8) 2.50 3.8 -34.61 0 2 -1 40 171.241 2 ↓
Mid Mid (pH 6-8) 2.50 3.8 -34.62 0 2 -1 40 171.241 2 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

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Popular Name: (5R)-5-hexyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-hexyl-4-hydroxy-3,5-dimet…

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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) 3.88 6.57 -8.78 0 2 0 34 228.357 5 ↓
Hi High (pH 8-9.5) 4.70 6.58 -35.59 0 2 -1 40 227.349 5 ↓
Mid Mid (pH 6-8) 3.88 6.55 -4.7 0 2 0 34 228.357 5 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-hexyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-hexyl-4-hydroxy-3,5-dimet…

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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) 3.88 6.55 -8.83 0 2 0 34 228.357 5 ↓
Hi High (pH 8-9.5) 4.70 6.56 -35.66 0 2 -1 40 227.349 5 ↓
Mid Mid (pH 6-8) 3.88 6.58 -4.73 0 2 0 34 228.357 5 ↓

Analogs

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Popular Name: (5R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(2E)-3,7-dimethylocta-2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 8000 0.38 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) 4.72 9.09 -8.33 0 2 0 34 280.433 5 ↓
Hi High (pH 8-9.5) 5.54 9.1 -35.86 0 2 -1 40 279.425 5 ↓
Mid Mid (pH 6-8) 4.72 8.97 -4.65 0 2 0 34 280.433 5 ↓

Analogs

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Popular Name: (5S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(2E)-3,7-dimethylocta-2,…

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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) 4.72 9.05 -8.92 0 2 0 34 280.433 5 ↓
Hi High (pH 8-9.5) 5.54 9.05 -36.45 0 2 -1 40 279.425 5 ↓
Mid Mid (pH 6-8) 4.72 9.03 -4.61 0 2 0 34 280.433 5 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-ethyl-5-hexyl-4-hydroxy-5-methyl-thiophen-2-one (5R)-3-ethyl-5-hexyl-4-hydroxy-5…

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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) 4.38 7.3 -8.74 0 2 0 34 242.384 6 ↓
Hi High (pH 8-9.5) 4.97 7.29 -35.62 0 2 -1 40 241.376 6 ↓
Mid Mid (pH 6-8) 4.38 7.31 -4.43 0 2 0 34 242.384 6 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-ethyl-5-hexyl-4-hydroxy-5-methyl-thiophen-2-one (5S)-3-ethyl-5-hexyl-4-hydroxy-5…

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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) 4.38 7.3 -8.64 0 2 0 34 242.384 6 ↓
Hi High (pH 8-9.5) 4.97 7.29 -35.64 0 2 -1 40 241.376 6 ↓
Mid Mid (pH 6-8) 4.38 7.31 -4.4 0 2 0 34 242.384 6 ↓

Analogs

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Popular Name: 2(5H)-Thiophenone, 5-ethyl-4-hydroxy-3-methyl- (9CI) 2(5H)-Thiophenone, 5-ethyl-4-hyd…

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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 4.03 -4.65 0 2 0 34 158.222 1 ↓
Mid Mid (pH 6-8) 0.88 2.99 -34.32 0 2 -1 40 157.214 1 ↓
Mid Mid (pH 6-8) 2.18 3.01 -34.43 0 2 -1 40 157.214 1 ↓

Analogs

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Popular Name: (3S,5S)-3-allyl-3,5-dimethyl-tetrahydrothiophene-2,4-dione (3S,5S)-3-allyl-3,5-dimethyl-tet…

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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) 1.64 5 -3.88 0 2 0 34 184.26 2 ↓

Analogs

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Popular Name: (3S,5R)-3-allyl-3,5-dimethyl-tetrahydrothiophene-2,4-dione (3S,5R)-3-allyl-3,5-dimethyl-tet…

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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) 1.64 5.02 -3.86 0 2 0 34 184.26 2 ↓

Analogs

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Popular Name: (3R,5S)-3-allyl-3,5-dimethyl-tetrahydrothiophene-2,4-dione (3R,5S)-3-allyl-3,5-dimethyl-tet…

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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) 1.64 5.03 -3.77 0 2 0 34 184.26 2 ↓

Analogs

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Popular Name: (3R,5R)-3-allyl-3,5-dimethyl-tetrahydrothiophene-2,4-dione (3R,5R)-3-allyl-3,5-dimethyl-tet…

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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) 1.64 5.04 -3.77 0 2 0 34 184.26 2 ↓

Analogs

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Popular Name: (3S,5S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propyl-tetrahydrothiophene-2,4-dione (3S,5S)-3-[(2E)-3,7-dimethylocta…

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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) 5.41 11.28 -3.83 0 2 0 34 308.487 7 ↓

Analogs

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Popular Name: (3R,5S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propyl-tetrahydrothiophene-2,4-dione (3R,5S)-3-[(2E)-3,7-dimethylocta…

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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) 5.41 11.28 -3.81 0 2 0 34 308.487 7 ↓

Analogs

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Popular Name: (3S,5R)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propyl-tetrahydrothiophene-2,4-dione (3S,5R)-3-[(2E)-3,7-dimethylocta…

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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) 5.41 11.25 -3.87 0 2 0 34 308.487 7 ↓

Analogs

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Popular Name: (3R,5R)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propyl-tetrahydrothiophene-2,4-dione (3R,5R)-3-[(2E)-3,7-dimethylocta…

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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) 5.41 11.24 -3.66 0 2 0 34 308.487 7 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-pentyl-thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-pe…

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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) 3.38 5.8 -8.75 0 2 0 34 214.33 4 ↓
Hi High (pH 8-9.5) 4.19 5.8 -35.65 0 2 -1 40 213.322 4 ↓
Mid Mid (pH 6-8) 3.38 5.8 -4.7 0 2 0 34 214.33 4 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-pentyl-thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-pe…

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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) 3.38 5.78 -8.76 0 2 0 34 214.33 4 ↓
Hi High (pH 8-9.5) 4.19 5.78 -35.66 0 2 -1 40 213.322 4 ↓
Mid Mid (pH 6-8) 3.38 5.79 -4.68 0 2 0 34 214.33 4 ↓

Analogs

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Popular Name: (5R)-4-hydroxy-5-isobutyl-3,5-dimethyl-thiophen-2-one (5R)-4-hydroxy-5-isobutyl-3,5-di…

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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) 2.58 4.39 -10.67 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.40 4.39 -37.95 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.58 4.33 -4.9 0 2 0 34 200.303 2 ↓

Analogs

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Popular Name: (5S)-4-hydroxy-5-isobutyl-3,5-dimethyl-thiophen-2-one (5S)-4-hydroxy-5-isobutyl-3,5-di…

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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) 2.58 4.39 -10.65 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.40 4.4 -37.89 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.58 4.42 -5 0 2 0 34 200.303 2 ↓

Analogs

43450595
43450595
43482198
43482198
43482200
43482200
43490861
43490861
43490954
43490954

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Popular Name: (5R)-5-(2-ethylbutyl)-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-(2-ethylbutyl)-4-hydroxy-…

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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) 3.51 5.47 -9.92 0 2 0 34 228.357 4 ↓
Hi High (pH 8-9.5) 4.32 5.48 -37.54 0 2 -1 40 227.349 4 ↓
Mid Mid (pH 6-8) 3.51 5.45 -4.94 0 2 0 34 228.357 4 ↓

Analogs

43490861
43490861
43490954
43490954
43490958
43490958
43490981
43490981
43490984
43490984

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(2-ethylbutyl)-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-(2-ethylbutyl)-4-hydroxy-…

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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) 3.51 5.67 -9.62 0 2 0 34 228.357 4 ↓
Hi High (pH 8-9.5) 4.32 5.68 -37.57 0 2 -1 40 227.349 4 ↓
Mid Mid (pH 6-8) 3.51 5.45 -4.93 0 2 0 34 228.357 4 ↓

Analogs

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Popular Name: (5R)-4-hydroxy-5-isopropyl-3,5-dimethyl-thiophen-2-one (5R)-4-hydroxy-5-isopropyl-3,5-d…

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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) 2.05 3.95 -8.49 0 2 0 34 186.276 1 ↓
Hi High (pH 8-9.5) 2.87 3.96 -36.22 0 2 -1 40 185.268 1 ↓
Mid Mid (pH 6-8) 2.05 4.09 -4.28 0 2 0 34 186.276 1 ↓

Analogs

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Popular Name: (5S)-4-hydroxy-5-isopropyl-3,5-dimethyl-thiophen-2-one (5S)-4-hydroxy-5-isopropyl-3,5-d…

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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) 2.05 3.92 -8.95 0 2 0 34 186.276 1 ↓
Hi High (pH 8-9.5) 2.87 3.92 -36.41 0 2 -1 40 185.268 1 ↓
Mid Mid (pH 6-8) 2.05 3.8 -4.75 0 2 0 34 186.276 1 ↓

Analogs

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Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-sec-butyl-thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-se…

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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) 2.55 4.61 -8.28 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.37 4.62 -36.21 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.55 4.73 -4.17 0 2 0 34 200.303 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-sec-butyl-thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-se…

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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) 2.55 4.56 -8.64 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.37 4.55 -36.36 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.55 4.43 -4.59 0 2 0 34 200.303 2 ↓

Analogs

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Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-sec-butyl-thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-se…

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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) 2.55 4.54 -8.6 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.37 4.55 -36.3 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.55 4.54 -4.71 0 2 0 34 200.303 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-sec-butyl-thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-se…

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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) 2.55 4.6 -8.38 0 2 0 34 200.303 2 ↓
Hi High (pH 8-9.5) 3.37 4.6 -36.51 0 2 -1 40 199.295 2 ↓
Mid Mid (pH 6-8) 2.55 4.65 -4.25 0 2 0 34 200.303 2 ↓

Analogs

43490861
43490861
43490954
43490954
43490958
43490958
43490981
43490981
43490984
43490984

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(2S)-2-methylbutyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.82 5.07 -9.68 0 2 0 34 214.33 3 ↓
Hi High (pH 8-9.5) 3.64 5.08 -37.46 0 2 -1 40 213.322 3 ↓
Mid Mid (pH 6-8) 2.82 4.98 -4.91 0 2 0 34 214.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[(2S)-2-methylbutyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.82 5.08 -9.84 0 2 0 34 214.33 3 ↓
Hi High (pH 8-9.5) 3.64 5.08 -37.17 0 2 -1 40 213.322 3 ↓
Mid Mid (pH 6-8) 2.82 5.06 -4.96 0 2 0 34 214.33 3 ↓

Analogs

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Popular Name: (5R)-5-[(E)-but-2-enyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(E)-but-2-enyl]-4-hydrox…

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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) 2.09 4.94 -8.16 0 2 0 34 198.287 2 ↓
Hi High (pH 8-9.5) 2.91 4.95 -35.52 0 2 -1 40 197.279 2 ↓
Mid Mid (pH 6-8) 2.09 4.94 -4.49 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(E)-but-2-enyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(E)-but-2-enyl]-4-hydrox…

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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) 2.09 4.91 -8.76 0 2 0 34 198.287 2 ↓
Hi High (pH 8-9.5) 2.91 4.92 -35.87 0 2 -1 40 197.279 2 ↓
Mid Mid (pH 6-8) 2.09 4.92 -4.77 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-(3-methylbut-2-enyl)thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-(3…

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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) 2.87 5.54 -8.1 0 2 0 34 212.314 2 ↓
Hi High (pH 8-9.5) 3.69 5.54 -35.91 0 2 -1 40 211.306 2 ↓
Mid Mid (pH 6-8) 2.87 5.51 -4.42 0 2 0 34 212.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-(3-methylbut-2-enyl)thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-(3…

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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) 2.87 5.51 -7.87 0 2 0 34 212.314 2 ↓
Hi High (pH 8-9.5) 3.69 5.52 -35.77 0 2 -1 40 211.306 2 ↓
Mid Mid (pH 6-8) 2.87 5.49 -4.42 0 2 0 34 212.314 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-(2-methylprop-2-enyl)thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-(2…

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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) 2.39 4.56 -8.53 0 2 0 34 198.287 2 ↓
Hi High (pH 8-9.5) 3.21 4.57 -35.71 0 2 -1 40 197.279 2 ↓
Mid Mid (pH 6-8) 2.39 4.65 -4.51 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-(2-methylprop-2-enyl)thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-(2…

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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) 2.39 4.57 -8.42 0 2 0 34 198.287 2 ↓
Hi High (pH 8-9.5) 3.21 4.58 -35.81 0 2 -1 40 197.279 2 ↓
Mid Mid (pH 6-8) 2.39 4.57 -4.65 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(2S)-2-methylbut-3-enyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.59 4.93 -10.44 0 2 0 34 212.314 3 ↓
Hi High (pH 8-9.5) 3.41 4.93 -37.57 0 2 -1 40 211.306 3 ↓
Mid Mid (pH 6-8) 2.59 4.98 -5.04 0 2 0 34 212.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(2R)-2-methylbut-3-enyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.59 5.1 -9.84 0 2 0 34 212.314 3 ↓
Hi High (pH 8-9.5) 3.41 5.1 -36.86 0 2 -1 40 211.306 3 ↓
Mid Mid (pH 6-8) 2.59 4.94 -5.26 0 2 0 34 212.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[(2S)-2-methylbut-3-enyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.59 4.96 -9.66 0 2 0 34 212.314 3 ↓
Hi High (pH 8-9.5) 3.41 4.96 -36.32 0 2 -1 40 211.306 3 ↓
Mid Mid (pH 6-8) 2.59 5.14 -5.19 0 2 0 34 212.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[(2R)-2-methylbut-3-enyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 2.59 4.93 -10.44 0 2 0 34 212.314 3 ↓
Hi High (pH 8-9.5) 3.41 4.93 -37.56 0 2 -1 40 211.306 3 ↓
Mid Mid (pH 6-8) 2.59 4.92 -5.09 0 2 0 34 212.314 3 ↓

Analogs

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Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 8000 0.30 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) 6.56 12.65 -8.62 0 2 0 34 348.552 8 ↓
Hi High (pH 8-9.5) 7.38 12.66 -36.21 0 2 -1 40 347.544 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[(…

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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) 6.56 12.63 -9.15 0 2 0 34 348.552 8 ↓
Mid Mid (pH 6-8) 6.56 12.55 -4.68 0 2 0 34 348.552 8 ↓

Parameters Provided:

ring.id = 190586
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 = 190586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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