UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (R)-cyclohexyl-(5-methyl-1H-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(5-methyl-1H-1,2,…

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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) -0.64 2.93 -40.85 4 4 1 69 195.29 2 ↓
Hi High (pH 8-9.5) -0.64 2.63 -4.95 3 4 0 68 194.282 2 ↓

Analogs

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Popular Name: (S)-cyclohexyl-(5-methyl-1H-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(5-methyl-1H-1,2,…

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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) -0.64 3.4 -40.62 4 4 1 69 195.29 2 ↓
Hi High (pH 8-9.5) -0.64 2.88 -5.67 3 4 0 68 194.282 2 ↓

Analogs

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Popular Name: (R)-cyclohexyl-(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl-(5-ethyl-1H-1,2,4…

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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) -0.06 3.55 -40.7 4 4 1 69 209.317 3 ↓
Hi High (pH 8-9.5) -0.06 3.21 -5.66 3 4 0 68 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclohexyl-(5-ethyl-1H-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl-(5-ethyl-1H-1,2,4…

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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) -0.06 4.02 -40.26 4 4 1 69 209.317 3 ↓
Hi High (pH 8-9.5) -0.06 3.54 -5.27 3 4 0 68 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-cyclohexyl(1H-1,2,4-triazol-3-yl)methanamine (R)-cyclohexyl(1H-1,2,4-triazol-…

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) -0.72 3.1 -41.61 4 4 1 69 181.263 2 ↓
Hi High (pH 8-9.5) -0.72 2.72 -5.43 3 4 0 68 180.255 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclohexyl(1H-1,2,4-triazol-3-yl)methanamine (S)-cyclohexyl(1H-1,2,4-triazol-…

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) -0.72 3.1 -41.64 4 4 1 69 181.263 2 ↓
Hi High (pH 8-9.5) -0.72 3.77 -4.63 3 4 0 68 180.255 2 ↓

Parameters Provided:

ring.id = 21508
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 = 21508 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21508&filter.purchasability=annotated

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