UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(4aS,8aR)-3,4,4a,5,6,7,…

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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) 1.18 1.61 -52.15 3 4 1 65 301.476 2 ↓
Hi High (pH 8-9.5) 1.18 1.3 -9.45 2 4 0 63 300.468 2 ↓
Mid Mid (pH 6-8) 1.18 3.49 -135.14 4 4 2 66 302.484 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(4aS,8aS)-3,4,4a,5,6,7,…

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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) 1.18 2.3 -48.22 3 4 1 65 301.476 2 ↓
Hi High (pH 8-9.5) 1.18 1.88 -8.99 2 4 0 63 300.468 2 ↓
Mid Mid (pH 6-8) 1.18 3.57 -127.16 4 4 2 66 302.484 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(4aR,8aR)-3,4,4a,5,6,7,…

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) 1.18 1.46 -48.31 3 4 1 65 301.476 2 ↓
Hi High (pH 8-9.5) 1.18 1.08 -10.09 2 4 0 63 300.468 2 ↓
Mid Mid (pH 6-8) 1.18 3.28 -133.31 4 4 2 66 302.484 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,1-dioxo-thian-3-yl]methanamine [(3S)-3-[(4aR,8aS)-3,4,4a,5,6,7,…

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) 1.18 1.98 -51.7 3 4 1 65 301.476 2 ↓
Hi High (pH 8-9.5) 1.18 1.12 -9.54 2 4 0 63 300.468 2 ↓
Mid Mid (pH 6-8) 1.18 3.64 -129.48 4 4 2 66 302.484 2 ↓

Parameters Provided:

ring.id = 287704
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 = 287704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287704&filter.purchasability=annotated

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