UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25131602
25131602
25131606
25131606

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-propyl]-2,4-difluoro-benzamide N-[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8…

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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) 3.18 8.31 -19.93 1 4 0 49 350.409 4 ↓

Analogs

25131602
25131602
25131606
25131606

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-propyl]-2,4-difluoro-benzamide N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8…

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) 3.18 8.23 -18.74 1 4 0 49 350.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-propyl]-2,4-difluoro-benzamide N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8…

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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) 3.18 8.22 -21.39 1 4 0 49 350.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxo-propyl]-2,4-difluoro-benzamide N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8…

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) 3.18 8.3 -19.96 1 4 0 49 350.409 4 ↓

Parameters Provided:

ring.id = 184701
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 = 184701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=184701&filter.purchasability=annotated

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