UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(3R)-1,1-dioxothian-3-yl]-N-propyl-pyrrolidin-3-amine (3R)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 0.92 -0.75 -10.15 1 4 0 49 260.403 4 ↓
Mid Mid (pH 6-8) 0.92 0.91 -47.7 2 4 1 54 261.411 4 ↓
Lo Low (pH 4.5-6) 0.92 3.14 -120.8 3 4 2 55 262.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothian-3-yl]-N-propyl-pyrrolidin-3-amine (3S)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 0.92 -0.75 -10.44 1 4 0 49 260.403 4 ↓
Mid Mid (pH 6-8) 0.92 0.99 -54.15 2 4 1 54 261.411 4 ↓
Lo Low (pH 4.5-6) 0.92 2.77 -128.22 3 4 2 55 262.419 4 ↓

Analogs

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Popular Name: (3S)-N-[(3R)-1,1-dioxothian-3-yl]-1-isopropyl-pyrrolidin-3-amine (3S)-N-[(3R)-1,1-dioxothian-3-yl…

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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) 0.71 2.3 -42.79 2 4 1 51 261.411 3 ↓
Hi High (pH 8-9.5) 0.71 -0.11 -10.2 1 4 0 49 260.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(3R)-1,1-dioxothian-3-yl]-1-isopropyl-pyrrolidin-3-amine (3R)-N-[(3R)-1,1-dioxothian-3-yl…

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) 0.71 2.38 -42.26 2 4 1 51 261.411 3 ↓
Hi High (pH 8-9.5) 0.71 0.03 -9.96 1 4 0 49 260.403 3 ↓

Parameters Provided:

ring.id = 288323
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 = 288323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=288323&filter.purchasability=annotated

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