UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12019970
12019970

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Popular Name: 4-tert-butyl-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 4-tert-butyl-N-[(3S)-1,1-dioxo-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) 2.26 3.84 -13.85 1 4 0 63 293.388 3 ↓

Analogs

12019968
12019968

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Popular Name: 4-tert-butyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 4-tert-butyl-N-[(3R)-1,1-dioxo-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) 2.26 3.83 -16.08 1 4 0 63 293.388 3 ↓

Analogs

12020117
12020117

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Popular Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-fluoro-benzamide N-[(3S)-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) 0.67 1.6 -17.72 1 4 0 63 255.27 2 ↓

Analogs

12020113
12020113

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Popular Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-fluoro-benzamide N-[(3R)-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) 0.67 1.6 -20.54 1 4 0 63 255.27 2 ↓

Analogs

12020326
12020326

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Popular Name: 2-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 2-chloro-N-[(3S)-1,1-dioxo-2,3-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) 1.19 -4.83 -18.29 1 4 0 63 271.725 2 ↓

Analogs

12020322
12020322

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Popular Name: 2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 2-chloro-N-[(3R)-1,1-dioxo-2,3-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) 1.19 -4.83 -18.31 1 4 0 63 271.725 2 ↓

Analogs

12020523
12020523

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Popular Name: 4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 4-chloro-N-[(3S)-1,1-dioxo-2,3-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) 1.24 2.04 -14.07 1 4 0 63 271.725 2 ↓

Analogs

12020519
12020519

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Popular Name: 4-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide 4-chloro-N-[(3R)-1,1-dioxo-2,3-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) 1.24 2.04 -16.5 1 4 0 63 271.725 2 ↓

Analogs

12020704
12020704

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Popular Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-benzamide N-[(3S)-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) 0.72 -3.97 -14.36 1 4 0 63 255.27 2 ↓

Analogs

12020700
12020700

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Popular Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-benzamide N-[(3R)-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) 0.72 -3.97 -14.37 1 4 0 63 255.27 2 ↓

Analogs

12021511
12021511

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Popular Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-nitro-benzamide N-[(3S)-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) 0.47 2.9 -20.93 1 7 0 109 282.277 3 ↓

Analogs

12021508
12021508

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Popular Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-nitro-benzamide N-[(3R)-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) 0.47 2.88 -24.28 1 7 0 109 282.277 3 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-methylallyloxy)benzamide N-[(3S)-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) 2.31 4.27 -16.96 1 5 0 72 307.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-methylallyloxy)benzamide N-[(3R)-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) 2.31 4.26 -19.24 1 5 0 72 307.371 5 ↓

Parameters Provided:

ring.id = 75196
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 = 75196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75196&filter.purchasability=annotated

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