UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45651679
45651679
45651682
45651682
45654073
45654073
45654075
45654075
48564575
48564575

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(3R)-1-pyrimidin-2-yl-3-piperidyl]piperidin-4-amine 1-methyl-N-[(3R)-1-pyrimidin-2-y…

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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) 1.35 8.16 -36.75 2 5 1 45 276.408 3 ↓
Lo Low (pH 4.5-6) 1.35 9.16 -104.94 3 5 2 50 277.416 3 ↓
Lo Low (pH 4.5-6) 1.35 6.78 -40.55 2 5 1 49 276.408 3 ↓

Analogs

45651679
45651679
45651682
45651682
45654073
45654073
45654075
45654075
48564575
48564575

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(3S)-1-pyrimidin-2-yl-3-piperidyl]piperidin-4-amine 1-methyl-N-[(3S)-1-pyrimidin-2-y…

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) 1.35 8.15 -37.31 2 5 1 45 276.408 3 ↓
Lo Low (pH 4.5-6) 1.35 9.16 -104.86 3 5 2 50 277.416 3 ↓
Lo Low (pH 4.5-6) 1.35 6.78 -40.56 2 5 1 49 276.408 3 ↓

Analogs

45651679
45651679
45651682
45651682
45654073
45654073
45654075
45654075
48564575
48564575

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(3R)-1-pyrimidin-2-yl-3-piperidyl]piperidin-4-amine 1-ethyl-N-[(3R)-1-pyrimidin-2-yl…

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) 1.73 8.82 -35.74 2 5 1 45 290.435 4 ↓
Hi High (pH 8-9.5) 1.73 6.57 -5.99 1 5 0 44 289.427 4 ↓
Lo Low (pH 4.5-6) 1.73 9.82 -105.18 3 5 2 50 291.443 4 ↓

Analogs

45651679
45651679
45651682
45651682
45654073
45654073
45654075
45654075
48564575
48564575

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[(3S)-1-pyrimidin-2-yl-3-piperidyl]piperidin-4-amine 1-ethyl-N-[(3S)-1-pyrimidin-2-yl…

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) 1.73 8.82 -36.12 2 5 1 45 290.435 4 ↓
Hi High (pH 8-9.5) 1.73 6.58 -5.91 1 5 0 44 289.427 4 ↓
Lo Low (pH 4.5-6) 1.73 9.8 -105.01 3 5 2 50 291.443 4 ↓

Parameters Provided:

ring.id = 143331
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 = 143331 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=143331&filter.purchasability=annotated

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