UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-1-(4-methyl-1,2,4-t…

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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) -0.24 4.09 -21.59 1 6 0 77 306.391 3 ↓
Mid Mid (pH 6-8) -0.24 4.7 -61.76 2 6 1 81 307.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-1-(4-methyl-1,2,4-t…

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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) -0.24 4.29 -23.7 1 6 0 77 306.391 3 ↓
Mid Mid (pH 6-8) -0.24 5.37 -64.41 2 6 1 81 307.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-1-(4-methyl-1,2,4-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.24 4.59 -22.94 1 6 0 77 306.391 3 ↓
Mid Mid (pH 6-8) -0.24 5.36 -64.57 2 6 1 81 307.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-1-(4-methyl-1,2,4-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.24 4.71 -23.56 1 6 0 77 306.391 3 ↓
Mid Mid (pH 6-8) -0.24 4.7 -61.5 2 6 1 81 307.399 3 ↓

Parameters Provided:

ring.id = 557959
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 = 557959 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557959&filter.purchasability=annotated

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