UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R)-4-[1-(2-methoxyethyl)-4-piperidyl]-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridine (3aR,4R)-4-[1-(2-methoxyethyl)-4…

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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) 0.98 5.28 -83.33 4 5 2 56 266.389 4 ↓
Hi High (pH 8-9.5) 0.98 4.8 -41.08 3 5 1 54 265.381 4 ↓
Mid Mid (pH 6-8) 0.98 5.76 -106.73 4 5 2 59 266.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4S)-4-[1-(2-methoxyethyl)-4-piperidyl]-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridine (3aR,4S)-4-[1-(2-methoxyethyl)-4…

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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) 0.98 5.13 -84.66 4 5 2 56 266.389 4 ↓
Hi High (pH 8-9.5) 0.98 4.64 -40.44 3 5 1 54 265.381 4 ↓
Mid Mid (pH 6-8) 0.98 5.76 -106.64 4 5 2 59 266.389 4 ↓

Parameters Provided:

ring.id = 407535
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 = 407535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=407535&filter.purchasability=annotated

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