UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159930
36159930
36159935
36159935
36159945
36159945
20532317
20532317
20532318
20532318

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Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-(p-tolylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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) 6.74 16.47 -14.76 1 5 0 60 498.696 7 ↓

Analogs

36159935
36159935
36159945
36159945
36159924
36159924
20532317
20532317
20532318
20532318

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-[[3-(p-tolylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl N-[(1S,2S,3S)-2,3-dimethylcycloh…

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) 6.74 16.62 -14.81 1 5 0 60 498.696 7 ↓

Analogs

36159945
36159945
36159924
36159924
36159930
36159930
20532317
20532317
20532318
20532318

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[3-(p-tolylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl N-[(1R,2S,3R)-2,3-dimethylcycloh…

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) 6.74 17.29 -14.18 1 5 0 60 498.696 7 ↓

Analogs

36159924
36159924
36159930
36159930
36159935
36159935
20532317
20532317
20532318
20532318

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-[[3-(p-tolylmethyl)imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl N-[(1S,2S,3R)-2,3-dimethylcycloh…

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) 6.74 16.87 -14.72 1 5 0 60 498.696 7 ↓

Parameters Provided:

ring.id = 77675
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 = 77675 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77675&filter.purchasability=annotated

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