UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36999113
36999113
36999114
36999114
36999111
36999111
36999112
36999112
37083404
37083404

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-pyrrolidin-1-yl-1-piperidyl]-[(4R)-thiazolidin-4-yl]methanone [(3R)-3-pyrrolidin-1-yl-1-piperi…

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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) 0.63 4.72 -39.51 2 4 1 37 270.422 2 ↓
Mid Mid (pH 6-8) 0.63 5.79 -88.91 3 4 2 41 271.43 2 ↓

Analogs

36999113
36999113
36999114
36999114
36999111
36999111
36999112
36999112
37083404
37083404

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-pyrrolidin-1-yl-1-piperidyl]-[(4R)-thiazolidin-4-yl]methanone [(3S)-3-pyrrolidin-1-yl-1-piperi…

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) 0.63 4.71 -39.15 2 4 1 37 270.422 2 ↓
Mid Mid (pH 6-8) 0.63 5.85 -103.56 3 4 2 41 271.43 2 ↓

Analogs

36999113
36999113
36999114
36999114
36999111
36999111
36999112
36999112
37083404
37083404

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-pyrrolidin-1-yl-1-piperidyl]-[(4S)-thiazolidin-4-yl]methanone [(3R)-3-pyrrolidin-1-yl-1-piperi…

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) 0.63 4.54 -38.13 2 4 1 37 270.422 2 ↓
Mid Mid (pH 6-8) 0.63 5.81 -101.6 3 4 2 41 271.43 2 ↓

Analogs

36999113
36999113
36999114
36999114
36999111
36999111
36999112
36999112
37083404
37083404

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-pyrrolidin-1-yl-1-piperidyl]-[(4S)-thiazolidin-4-yl]methanone [(3S)-3-pyrrolidin-1-yl-1-piperi…

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) 0.63 4.54 -37.8 2 4 1 37 270.422 2 ↓
Mid Mid (pH 6-8) 0.63 5.84 -89.64 3 4 2 41 271.43 2 ↓

Parameters Provided:

ring.id = 579656
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 = 579656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579656&filter.purchasability=annotated

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