UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-piperidine (2S,5R)-5-(3,5-dimethyl-1,2,4-tr…

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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) 0.14 5.83 -37.47 2 4 1 47 195.29 1 ↓
Lo Low (pH 4.5-6) 0.14 6.26 -87.7 3 4 2 49 196.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-piperidine (2S,5S)-5-(3,5-dimethyl-1,2,4-tr…

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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) 0.14 5.14 -44.96 2 4 1 47 195.29 1 ↓
Lo Low (pH 4.5-6) 0.14 5.57 -91.3 3 4 2 49 196.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-piperidine (2R,5R)-5-(3,5-dimethyl-1,2,4-tr…

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) 0.14 5.14 -44.68 2 4 1 47 195.29 1 ↓
Lo Low (pH 4.5-6) 0.14 5.57 -91.18 3 4 2 49 196.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-piperidine (2R,5S)-5-(3,5-dimethyl-1,2,4-tr…

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) 0.14 5.83 -37.64 2 4 1 47 195.29 1 ↓
Lo Low (pH 4.5-6) 0.14 6.26 -87.83 3 4 2 49 196.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-2-methyl-5-(1,2,4-triazol-1-yl)piperidine (2R,5S)-2-methyl-5-(1,2,4-triazo…

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) -0.04 5.29 -45.2 2 4 1 47 167.236 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-2-methyl-5-(1,2,4-triazol-1-yl)piperidine (2S,5S)-2-methyl-5-(1,2,4-triazo…

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) -0.04 5.09 -47.82 2 4 1 47 167.236 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-2-methyl-5-(1,2,4-triazol-1-yl)piperidine (2R,5R)-2-methyl-5-(1,2,4-triazo…

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) -0.04 5.08 -47.8 2 4 1 47 167.236 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-2-methyl-5-(1,2,4-triazol-1-yl)piperidine (2S,5R)-2-methyl-5-(1,2,4-triazo…

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) -0.04 5.29 -45.27 2 4 1 47 167.236 1 ↓

Parameters Provided:

ring.id = 316365
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 = 316365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=316365&filter.purchasability=annotated

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