UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxyphenyl)-4-(4-isobutoxy-3-methoxy-phenyl)-1,4-dihydro (4R)-5-[(3S)-1,1-dioxothiolan-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) 3.03 5.9 -25 2 9 0 122 511.6 7 ↓
Mid Mid (pH 6-8) 3.03 6.67 -63.66 1 9 -1 125 510.592 7 ↓

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-ethoxy-3-methoxy-phenyl)-3-(2-hydroxy-5-methyl-phenyl)-1,4- (4R)-5-[(3S)-1,1-dioxothiolan-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) 2.71 5.28 -24.29 2 9 0 122 497.573 6 ↓
Hi High (pH 8-9.5) 2.71 6.04 -52.85 1 9 -1 125 496.565 6 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-hydroxy-3-methoxy-phenyl)-3-(2-hydroxy-5-methyl-phenyl)-1,4 (4S)-5-[(3S)-1,1-dioxothiolan-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) 2.03 2.37 -25.81 3 9 0 133 469.519 4 ↓
Hi High (pH 8-9.5) 2.03 3.2 -47.5 2 9 -1 136 468.511 4 ↓

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-methyl-phenyl)-4-(3-isopentyloxyphenyl)-1,4-dihyd (4R)-5-[(3S)-1,1-dioxothiolan-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) 4.37 7.52 -20.11 2 8 0 113 509.628 7 ↓
Hi High (pH 8-9.5) 4.37 8.25 -55.46 1 8 -1 115 508.62 7 ↓

Analogs

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Popular Name: (4R)-4-(4-allyloxy-3-ethoxy-phenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-5-methyl-phenyl)-1,4 (4R)-4-(4-allyloxy-3-ethoxy-phen…

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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) 3.35 6.78 -24.24 2 9 0 122 523.611 8 ↓
Hi High (pH 8-9.5) 3.35 7.54 -52.82 1 9 -1 125 522.603 8 ↓

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(2-hydroxy-3,5-dimethyl-phenyl)- (4R)-5-[(3S)-1,1-dioxothiolan-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) 2.78 3.8 -25.01 3 9 0 133 497.573 5 ↓
Hi High (pH 8-9.5) 2.78 4.71 -50.48 2 9 -1 136 496.565 5 ↓

Analogs

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Popular Name: (4R)-4-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,5-dimethyl-phenyl)-1,4-dihydro (4R)-4-(3-chlorophenyl)-5-[(3S)-…

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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) 3.72 6.43 -19.97 2 7 0 103 471.966 3 ↓
Ref Reference (pH 7) 3.72 6.4 -22.83 2 7 0 103 471.966 3 ↓
Hi High (pH 8-9.5) 3.72 7.17 -50.79 1 7 -1 106 470.958 3 ↓

Analogs

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Popular Name: (4S)-4-(3-allyloxyphenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,5-dimethyl-phenyl)-1,4-dihyd (4S)-4-(3-allyloxyphenyl)-5-[(3S…

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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) 3.74 6.8 -21.43 2 8 0 113 493.585 6 ↓
Hi High (pH 8-9.5) 3.74 7.61 -46.79 1 8 -1 115 492.577 6 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,5-dimethyl-phenyl)-4-(3-pentoxyphenyl)-1,4-dihydr (4S)-5-[(3S)-1,1-dioxothiolan-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) 5.04 8.33 -21.07 2 8 0 113 523.655 8 ↓
Hi High (pH 8-9.5) 5.04 9.37 -46.3 1 8 -1 115 522.647 8 ↓

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,5-dimethyl-phenyl)-4-(3-isopentyloxyphenyl)-1,4-d (4R)-5-[(3S)-1,1-dioxothiolan-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) 4.75 8.26 -19.9 2 8 0 113 523.655 7 ↓
Hi High (pH 8-9.5) 4.75 8.99 -53.94 1 8 -1 115 522.647 7 ↓

Analogs

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Popular Name: 2-[4-[(4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,5-dimethyl-phenyl)-6-oxo-1,4-dihydropyrrolo 2-[4-[(4R)-5-[(3S)-1,1-dioxothio…

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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) 1.85 3.34 -32.7 4 10 0 156 510.572 6 ↓
Hi High (pH 8-9.5) 1.85 4.07 -56.74 3 10 -1 159 509.564 6 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-4,5-dimethyl-phenyl)-4-(3-nitrophenyl)-1,4-dihydrop (4S)-5-[(3S)-1,1-dioxothiolan-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) 3.00 6.49 -24.09 2 10 0 149 482.518 4 ↓
Ref Reference (pH 7) 3.00 6.54 -23.64 2 10 0 149 482.518 4 ↓
Hi High (pH 8-9.5) 3.00 7.32 -47.44 1 10 -1 152 481.51 4 ↓

Analogs

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Popular Name: (4R)-4-(3,4-dimethoxyphenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-4,5-dimethyl-phenyl)-1,4-di (4R)-4-(3,4-dimethoxyphenyl)-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) 2.71 4.93 -24.6 2 9 0 122 497.573 5 ↓
Hi High (pH 8-9.5) 2.71 5.67 -54.36 1 9 -1 125 496.565 5 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-4,5-dimethyl-phenyl)-4-(4-hydroxy-3-methoxy-phenyl) (4S)-5-[(3S)-1,1-dioxothiolan-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) 2.40 2.93 -25.76 3 9 0 133 483.546 4 ↓
Hi High (pH 8-9.5) 2.40 3.75 -48.59 2 9 -1 136 482.538 4 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxy-phenyl)-3-(2-hydroxy-4,5-dimethyl-phenyl)- (4S)-5-[(3S)-1,1-dioxothiolan-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) 2.78 3.78 -26.57 3 9 0 133 497.573 5 ↓
Hi High (pH 8-9.5) 2.78 4.65 -52.36 2 9 -1 136 496.565 5 ↓

Analogs

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Popular Name: (4R)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-4,5-dimethyl-phenyl)-4-(3,4,5-trimethoxyphenyl)-1,4 (4R)-5-[(3S)-1,1-dioxothiolan-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) 2.70 4.86 -26.21 2 10 0 131 527.599 6 ↓
Ref Reference (pH 7) 2.69 4.76 -24.37 2 10 0 131 527.599 6 ↓
Hi High (pH 8-9.5) 2.70 5.55 -53 1 10 -1 134 526.591 6 ↓

Analogs

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Popular Name: (4S)-5-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-4,5-dimethyl-phenyl)-4-(3,4,5-trimethoxyphenyl)-1,4 (4S)-5-[(3S)-1,1-dioxothiolan-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) 2.70 4.92 -27.83 2 10 0 131 527.599 6 ↓
Hi High (pH 8-9.5) 2.70 5.75 -51.18 1 10 -1 134 526.591 6 ↓

Parameters Provided:

ring.id = 511839
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 = 511839 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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