UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-3-isoindolin-2-yl-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-isoindolin-2-yl-1,1-diox…

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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) -0.01 1 -53.6 3 4 1 65 281.401 2 ↓
Hi High (pH 8-9.5) -0.01 0.59 -10.49 2 4 0 63 280.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-isoindolin-2-yl-1,1-dioxo-thian-3-yl]methanamine [(3R)-3-isoindolin-2-yl-1,1-diox…

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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) -0.01 1 -53.6 3 4 1 65 281.401 2 ↓
Hi High (pH 8-9.5) -0.01 0.47 -11.18 2 4 0 63 280.393 2 ↓

Analogs

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Popular Name: 2-[(3R)-1,1-dioxothian-3-yl]isoindolin-4-amine 2-[(3R)-1,1-dioxothian-3-yl]isoi…

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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) 0.55 3.02 -51.93 3 4 1 65 267.374 1 ↓
Mid Mid (pH 6-8) 0.55 0.47 -12.77 2 4 0 63 266.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothian-3-yl]isoindolin-4-amine 2-[(3S)-1,1-dioxothian-3-yl]isoi…

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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) 0.55 3.01 -51.83 3 4 1 65 267.374 1 ↓
Mid Mid (pH 6-8) 0.55 0.48 -12.53 2 4 0 63 266.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1,1-dioxothian-3-yl]isoindolin-5-amine 2-[(3R)-1,1-dioxothian-3-yl]isoi…

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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) 0.17 3.01 -51.31 3 4 1 65 267.374 1 ↓
Hi High (pH 8-9.5) 0.17 0.48 -12.54 2 4 0 63 266.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1,1-dioxothian-3-yl]isoindolin-5-amine 2-[(3S)-1,1-dioxothian-3-yl]isoi…

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) 0.17 3.01 -51.42 3 4 1 65 267.374 1 ↓
Hi High (pH 8-9.5) 0.17 0.47 -12.62 2 4 0 63 266.366 1 ↓

Parameters Provided:

ring.id = 287961
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 = 287961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287961&filter.purchasability=annotated

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