UCSF
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Analogs

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Popular Name: N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,5-a]azocin-3-yl)phenyl]-4-nitro-benzamide N-[4-(5,6,7,8,9,10-hexahydro-[1,…

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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) 4.12 11.34 -25.25 1 8 0 106 391.431 4 ↓

Analogs

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Popular Name: 3,5-difluoro-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,5-a]azocin-3-yl)phenyl]benzamide 3,5-difluoro-N-[4-(5,6,7,8,9,10-…

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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) 4.42 10.8 -21.08 1 5 0 60 382.414 3 ↓

Analogs

25857976
25857976

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Popular Name: N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-(8-methyl-4-oxo-quinazolin- N-[4-(5,6,7,8,9,10-hexahydro-[1,…

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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) 3.86 13.38 -26.18 1 8 0 95 456.55 5 ↓

Analogs

12768686
12768686

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Popular Name: N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,5-a]azocin-3-yl)phenyl]-3,4-dimethoxy-benzamide N-[4-(5,6,7,8,9,10-hexahydro-[1,…

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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) 3.81 9.94 -23.39 1 7 0 78 406.486 5 ↓

Analogs

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Popular Name: 4-(5-chloro-2-thienyl)-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,5-a]azocin-3-yl)phenyl]-4-oxo- 4-(5-chloro-2-thienyl)-N-[4-(5,6…

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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) 4.84 11.94 -18.73 1 6 0 77 442.972 6 ↓

Parameters Provided:

ring.id = 146718
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 = 146718 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146718&filter.purchasability=annotated

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