UCSF
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Analogs

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Popular Name: (4R)-6-fluoro-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-6-fluoro-1,1-dioxo-N-[(1S)-…

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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) 1.86 4.4 -11.81 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 4.95 -61.79 2 3 1 51 326.438 3 ↓

Analogs

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Popular Name: (4R)-6-fluoro-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-6-fluoro-1,1-dioxo-N-[(1R)-…

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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) 1.86 4.54 -13.03 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 5.59 -60.62 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-6-fluoro-1,1-dioxo-N-[(1S)-…

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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) 1.86 4.89 -12.46 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 5.59 -60.82 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-6-fluoro-1,1-dioxo-N-[(1R)-…

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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) 1.86 4.99 -13.49 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 4.96 -61.73 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-1,1-dioxo-N-[(1S)-1-(3-thie…

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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) 1.72 4.33 -12.06 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 4.88 -61.64 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-1,1-dioxo-N-[(1R)-1-(3-thie…

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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) 1.72 4.47 -13.87 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 5.52 -60.39 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-[(1S)-1-(3-thie…

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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) 1.72 4.82 -12.61 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 5.53 -60.42 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-[(1R)-1-(3-thie…

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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) 1.72 4.92 -13.21 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 4.89 -61.61 2 3 1 51 308.448 3 ↓

Parameters Provided:

ring.id = 211818
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 = 211818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211818&filter.purchasability=annotated

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