UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,1-dioxo-2,3-dihydrothiochromen-4-one (2S)-2-[3-[4-(4-fluorophenyl)pip…

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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) 3.16 9.73 -53.18 1 5 1 59 417.526 5 ↓
Mid Mid (pH 6-8) 3.16 7.5 -13.83 0 5 0 58 416.518 5 ↓

Analogs

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Popular Name: (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,1-dioxo-2,3-dihydrothiochromen-4-one (2R)-2-[3-[4-(4-fluorophenyl)pip…

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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) 3.16 9.71 -55.42 1 5 1 59 417.526 5 ↓
Mid Mid (pH 6-8) 3.16 7.48 -14.15 0 5 0 58 416.518 5 ↓

Analogs

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Popular Name: (6R)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-on (6R)-6-[3-[4-(4-fluorophenyl)pip…

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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) 3.09 8.72 -55.79 1 5 1 59 423.555 5 ↓
Mid Mid (pH 6-8) 3.09 6.5 -14.25 0 5 0 58 422.547 5 ↓

Analogs

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Popular Name: (6S)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-on (6S)-6-[3-[4-(4-fluorophenyl)pip…

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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) 3.09 8.49 -57.78 1 5 1 59 423.555 5 ↓
Mid Mid (pH 6-8) 3.09 6.28 -14.33 0 5 0 58 422.547 5 ↓

Analogs

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Popular Name: 8-bromo-1,1-dioxo-2,3-dihydrothiochromen-4-one 8-bromo-1,1-dioxo-2,3-dihydrothi…

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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) 1.61 2.86 -12.12 0 3 0 51 275.123 0 ↓

Analogs

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Popular Name: 6,8-difluoro-1,1-dioxo-2,3-dihydrothiochromen-4-one 6,8-difluoro-1,1-dioxo-2,3-dihyd…

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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) 1.08 2.31 -12.47 0 3 0 51 232.207 0 ↓

Parameters Provided:

ring.id = 14481
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 = 14481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14481&filter.purchasability=annotated

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