UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(4-methyl-1-piperidyl)-3-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-y (2S)-1-(4-methyl-1-piperidyl)-3-…

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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) 0.27 5.71 -123.3 4 6 2 72 309.458 5 ↓
Mid Mid (pH 6-8) 0.27 3.4 -54.61 3 6 1 71 308.45 5 ↓
Mid Mid (pH 6-8) 0.27 6.25 -51.64 3 6 1 75 308.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methyl-1-piperidyl)-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-y (2S)-1-(4-methyl-1-piperidyl)-3-…

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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) 0.27 5.71 -123.7 4 6 2 72 309.458 5 ↓
Mid Mid (pH 6-8) 0.27 6.25 -53.8 3 6 1 75 308.45 5 ↓
Mid Mid (pH 6-8) 0.27 3.4 -54.82 3 6 1 71 308.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methyl-1-piperidyl)-3-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-y (2R)-1-(4-methyl-1-piperidyl)-3-…

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) 0.27 5.69 -123.83 4 6 2 72 309.458 5 ↓
Mid Mid (pH 6-8) 0.27 3.42 -54.77 3 6 1 71 308.45 5 ↓
Mid Mid (pH 6-8) 0.27 6.23 -54.28 3 6 1 75 308.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methyl-1-piperidyl)-3-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-y (2R)-1-(4-methyl-1-piperidyl)-3-…

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) 0.27 5.69 -123.31 4 6 2 72 309.458 5 ↓
Mid Mid (pH 6-8) 0.27 3.43 -54.52 3 6 1 71 308.45 5 ↓
Mid Mid (pH 6-8) 0.27 6.23 -51.99 3 6 1 75 308.45 5 ↓

Parameters Provided:

ring.id = 490977
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 = 490977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=490977&filter.purchasability=annotated

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