UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-chloro-6-methyl-pyrimidin-4-yl)piperazin-2-one 4-(2-chloro-6-methyl-pyrimidin-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) 1.15 2.66 -9.68 1 5 0 58 226.667 1 ↓

Analogs

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Popular Name: 4-(6-chloro-2-methyl-pyrimidin-4-yl)piperazin-2-one 4-(6-chloro-2-methyl-pyrimidin-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) 0.82 2.62 -9.18 1 5 0 58 226.667 1 ↓

Analogs

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Popular Name: 4-(2-chloropyrimidin-4-yl)-1-methyl-piperazin-2-one 4-(2-chloropyrimidin-4-yl)-1-met…

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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) 0.45 3.97 -14.06 0 5 0 49 226.667 1 ↓

Analogs

40431980
40431980

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Popular Name: 4-(6-chloropyrimidin-4-yl)-1-methylpiperazin-2-one 4-(6-chloropyrimidin-4-yl)-1-met…

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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) 0.47 4.61 -10.91 0 5 0 49 226.667 1 ↓

Analogs

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Popular Name: (3R)-4-[6-(2-aminoethyl)-2-methyl-pyrimidin-4-yl]-3-butyl-1-methyl-piperazin-2-one (3R)-4-[6-(2-aminoethyl)-2-methy…

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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) 0.91 5.7 -50.42 3 6 1 77 306.434 6 ↓
Lo Low (pH 4.5-6) 0.91 6.05 -112.35 4 6 2 78 307.442 6 ↓

Analogs

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Popular Name: (3S)-4-[6-(2-aminoethyl)-2-methyl-pyrimidin-4-yl]-3-butyl-1-methyl-piperazin-2-one (3S)-4-[6-(2-aminoethyl)-2-methy…

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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) 0.91 5.8 -49.25 3 6 1 77 306.434 6 ↓
Lo Low (pH 4.5-6) 0.91 6.15 -109.73 4 6 2 78 307.442 6 ↓

Parameters Provided:

ring.id = 23325
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 = 23325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23325&filter.purchasability=annotated

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