UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(R)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4R,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.34 -50.8 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.19 -22.38 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(R)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4S,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.35 -47.87 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.12 -19.46 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(S)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4R,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.24 -42.03 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12 -27.14 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-6-[[(S)-(2-fluorophenyl)sulfinyl]methyl]-2-methyl-4-[2-(trifluo (4S,5Z)-5-[ethoxy(hydroxy)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) 3.76 11.24 -43.88 0 5 -1 86 491.486 7 ↓
Mid Mid (pH 6-8) 4.51 12.02 -31.71 1 5 0 79 492.494 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4R,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.73 -46.44 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.55 -15.8 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4S,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.73 -43.8 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.5 -16.97 1 5 0 79 488.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4R,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.77 -43.77 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.53 -33.87 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-o-tolylsulfinyl]methyl]-4-[2-(trifluoromethyl) (4S,5Z)-5-[ethoxy(hydroxy)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) 4.05 11.78 -46.52 0 5 -1 86 487.523 7 ↓
Mid Mid (pH 6-8) 4.80 12.55 -39.17 1 5 0 79 488.531 8 ↓

Analogs

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Popular Name: (4S,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]m (4S,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -48.35 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.95 -19.38 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4R,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]m (4R,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -47.29 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.9 -17.88 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4S,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]m (4S,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -47.31 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.88 -35.13 1 6 0 88 472.513 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5Z)-4-[2-(difluoromethoxy)phenyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]m (4R,5Z)-4-[2-(difluoromethoxy)ph…

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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) 3.36 10.13 -48.45 0 6 -1 95 471.505 8 ↓
Mid Mid (pH 6-8) 4.11 10.91 -37.26 1 6 0 88 472.513 9 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(3-nitrophenyl)-6-[[(R)-phenylsulfinyl]methyl]-4H-py (4R,5Z)-5-[ethoxy(hydroxy)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) 3.21 11.16 -47.12 0 8 -1 131 450.496 7 ↓
Mid Mid (pH 6-8) 3.96 11.99 -21.28 1 8 0 125 451.504 8 ↓

Analogs

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Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(3-nitrophenyl)-6-[[(R)-phenylsulfinyl]methyl]-4H-py (4S,5Z)-5-[ethoxy(hydroxy)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) 3.21 11.17 -42.98 0 8 -1 131 450.496 7 ↓
Mid Mid (pH 6-8) 3.96 11.94 -19.55 1 8 0 125 451.504 8 ↓

Analogs

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Popular Name: (4R,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(3-nitrophenyl)-6-[[(S)-phenylsulfinyl]methyl]-4H-py (4R,5Z)-5-[ethoxy(hydroxy)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) 3.21 11.16 -42.86 0 8 -1 131 450.496 7 ↓
Mid Mid (pH 6-8) 3.96 11.92 -35.9 1 8 0 125 451.504 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5Z)-5-[ethoxy(hydroxy)methylene]-2-methyl-4-(3-nitrophenyl)-6-[[(S)-phenylsulfinyl]methyl]-4H-py (4S,5Z)-5-[ethoxy(hydroxy)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) 3.21 11.17 -47.32 0 8 -1 131 450.496 7 ↓
Mid Mid (pH 6-8) 3.96 11.94 -40.59 1 8 0 125 451.504 8 ↓

Analogs

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Popular Name: (4R,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]methyl]-4H-p (4R,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 3.43 10.88 -45.17 0 5 -1 86 439.944 6 ↓
Mid Mid (pH 6-8) 4.18 11.7 -17.79 1 5 0 79 440.952 7 ↓

Analogs

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Popular Name: (4S,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(R)-phenylsulfinyl]methyl]-4H-p (4S,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 3.43 10.88 -43.48 0 5 -1 86 439.944 6 ↓
Mid Mid (pH 6-8) 4.18 11.65 -15.85 1 5 0 79 440.952 7 ↓

Analogs

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Popular Name: (4R,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]methyl]-4H-p (4R,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 3.43 10.88 -43.49 0 5 -1 86 439.944 6 ↓
Mid Mid (pH 6-8) 4.18 11.63 -32.04 1 5 0 79 440.952 7 ↓

Analogs

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Popular Name: (4S,5Z)-4-(2-chlorophenyl)-5-[ethoxy(hydroxy)methylene]-2-methyl-6-[[(S)-phenylsulfinyl]methyl]-4H-p (4S,5Z)-4-(2-chlorophenyl)-5-[et…

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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) 3.43 10.88 -45.25 0 5 -1 86 439.944 6 ↓
Mid Mid (pH 6-8) 4.18 11.65 -35.81 1 5 0 79 440.952 7 ↓

Analogs

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Popular Name: (4R,5Z)-6-[[(R)-(2-chlorophenyl)sulfinyl]methyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-4-[2-(trifluo (4R,5Z)-6-[[(R)-(2-chlorophenyl)…

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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) 4.27 11.92 -47.52 0 5 -1 86 507.941 7 ↓
Mid Mid (pH 6-8) 5.03 12.77 -20.56 1 5 0 79 508.949 8 ↓

Analogs

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Popular Name: (4S,5Z)-6-[[(R)-(2-chlorophenyl)sulfinyl]methyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-4-[2-(trifluo (4S,5Z)-6-[[(R)-(2-chlorophenyl)…

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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) 4.27 11.92 -44.7 0 5 -1 86 507.941 7 ↓
Mid Mid (pH 6-8) 5.03 12.71 -17.58 1 5 0 79 508.949 8 ↓

Analogs

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Popular Name: (4R,5Z)-6-[[(S)-(2-chlorophenyl)sulfinyl]methyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-4-[2-(trifluo (4R,5Z)-6-[[(S)-(2-chlorophenyl)…

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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) 4.27 11.65 -41.83 0 5 -1 86 507.941 7 ↓
Mid Mid (pH 6-8) 5.03 12.41 -26.72 1 5 0 79 508.949 8 ↓

Analogs

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Popular Name: (4S,5Z)-6-[[(S)-(2-chlorophenyl)sulfinyl]methyl]-5-[ethoxy(hydroxy)methylene]-2-methyl-4-[2-(trifluo (4S,5Z)-6-[[(S)-(2-chlorophenyl)…

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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) 4.27 11.65 -43.76 0 5 -1 86 507.941 7 ↓
Mid Mid (pH 6-8) 5.03 12.43 -31.41 1 5 0 79 508.949 8 ↓

Parameters Provided:

ring.id = 510626
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 = 510626 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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