UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[1-[[(3aR,4S,7S,7aR)-7-amino-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl] 3-[1-[[(3aR,4S,7S,7aR)-7-amino-2…

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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) 2.70 7.54 -62.07 5 9 1 118 526.617 4 ↓
Hi High (pH 8-9.5) 2.70 7.24 -12.45 4 9 0 116 525.609 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[1-[[(3aR,4S,7S,7aR)-5-acetyl-7-amino-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyri 3-[1-[[(3aR,4S,7S,7aR)-5-acetyl-…

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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) 2.31 10.18 -75.04 4 10 1 126 568.654 4 ↓
Mid Mid (pH 6-8) 2.31 9.87 -16.92 3 10 0 125 567.646 4 ↓

Parameters Provided:

ring.id = 194550
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 = 194550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194550&filter.purchasability=annotated

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