UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-pyrimidin-5-yl-piperidin-4-ol 1-methyl-4-pyrimidin-5-yl-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) -0.34 3.08 -41.24 2 4 1 50 194.258 1 ↓
Hi High (pH 8-9.5) -0.34 0.7 -5.58 1 4 0 49 193.25 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-pyrimidin-5-yl-piperidin-4-ol 1-ethyl-4-pyrimidin-5-yl-piperid…

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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) 0.03 3.74 -40.08 2 4 1 50 208.285 2 ↓
Hi High (pH 8-9.5) 0.03 1.51 -5.42 1 4 0 49 207.277 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-propyl-4-pyrimidin-5-yl-piperidin-4-ol 1-propyl-4-pyrimidin-5-yl-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) 0.53 4.49 -40.85 2 4 1 50 222.312 3 ↓
Hi High (pH 8-9.5) 0.53 2.27 -5.29 1 4 0 49 221.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-pyrimidin-5-yl-piperidin-4-ol 1-isopropyl-4-pyrimidin-5-yl-pip…

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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) 0.33 4.27 -38.59 2 4 1 50 222.312 2 ↓
Hi High (pH 8-9.5) 0.33 2.08 -5.34 1 4 0 49 221.304 2 ↓

Parameters Provided:

ring.id = 31289
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 = 31289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=31289&filter.purchasability=annotated

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