UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-cyclohexyl-N-methyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-cyclohexyl-N-methyl-2-(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) 3.83 9.74 -12.07 0 5 0 58 418.584 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-N-methyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-cyclohexyl-N-methyl-2-(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) 3.83 9.52 -17.36 0 5 0 58 418.584 4 ↓

Analogs

41778399
41778399
7653896
7653896
7653900
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cyclohexyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-N-cyclohexyl-2-(2-thienylsu…

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) 3.59 8.15 -16.83 1 5 0 66 404.557 4 ↓

Analogs

41778397
41778397
7653896
7653896
7653900
7653900

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-cyclohexyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-N-cyclohexyl-2-(2-thienylsu…

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) 3.59 8.01 -11.64 1 5 0 66 404.557 4 ↓

Parameters Provided:

ring.id = 291108
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 = 291108 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=291108&filter.purchasability=annotated

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