UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44831701
44831701

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Popular Name: tert-Butyl 3-(2-(methylsulfonyl)pyrimidin-4-yl)piperidine-1-carboxylate tert-Butyl 3-(2-(methylsulfonyl)…

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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) 1.48 3.56 -20.4 0 7 0 89 341.433 4 ↓

Analogs

44831701
44831701

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Popular Name: tert-Butyl 3-(2-(methylsulfonyl)pyrimidin-4-yl)piperidine-1-carboxylate tert-Butyl 3-(2-(methylsulfonyl)…

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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) 1.48 3.57 -18.65 0 7 0 89 341.433 4 ↓

Analogs

38579937
38579937

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Popular Name: tert-butyl tert-butyl

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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) 2.71 7.33 -8.22 0 5 0 55 297.786 3 ↓

Analogs

38579936
38579936

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Popular Name: tert-butyl tert-butyl

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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) 2.71 7.35 -8.26 0 5 0 55 297.786 3 ↓

Analogs

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Popular Name: N-methyl-3-[methyl-[2-methyl-6-[(3R)-3-piperidyl]pyrimidin-4-yl]amino]propanamide N-methyl-3-[methyl-[2-methyl-6-[…

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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 4.68 -49.12 3 6 1 75 292.407 5 ↓
Mid Mid (pH 6-8) -0.03 5.27 -103.9 4 6 2 76 293.415 5 ↓

Analogs

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Popular Name: N-methyl-3-[methyl-[2-methyl-6-[(3S)-3-piperidyl]pyrimidin-4-yl]amino]propanamide N-methyl-3-[methyl-[2-methyl-6-[…

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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 4.68 -50.5 3 6 1 75 292.407 5 ↓
Mid Mid (pH 6-8) -0.03 5.27 -102.96 4 6 2 76 293.415 5 ↓

Analogs

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Popular Name: N,2-dimethyl-N-(2-methylallyl)-6-[(3R)-3-piperidyl]pyrimidin-4-amine N,2-dimethyl-N-(2-methylallyl)-6…

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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) 1.78 7.65 -42.44 2 4 1 46 261.393 4 ↓
Mid Mid (pH 6-8) 1.78 8.21 -95.24 3 4 2 47 262.401 4 ↓

Analogs

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Popular Name: N,2-dimethyl-N-(2-methylallyl)-6-[(3S)-3-piperidyl]pyrimidin-4-amine N,2-dimethyl-N-(2-methylallyl)-6…

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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) 1.78 7.65 -42.2 2 4 1 46 261.393 4 ↓
Mid Mid (pH 6-8) 1.78 8.21 -95.32 3 4 2 47 262.401 4 ↓

Analogs

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Popular Name: N-methyl-2-[[2-methyl-6-[(3R)-3-piperidyl]pyrimidin-4-yl]amino]ethanesulfonamide N-methyl-2-[[2-methyl-6-[(3R)-3-…

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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) -0.50 0.5 -49.48 4 7 1 101 314.435 6 ↓
Mid Mid (pH 6-8) -0.50 1.1 -105.03 5 7 2 102 315.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[[2-methyl-6-[(3S)-3-piperidyl]pyrimidin-4-yl]amino]ethanesulfonamide N-methyl-2-[[2-methyl-6-[(3S)-3-…

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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) -0.50 0.5 -49.54 4 7 1 101 314.435 6 ↓
Mid Mid (pH 6-8) -0.50 1.1 -104.91 5 7 2 102 315.443 6 ↓

Parameters Provided:

ring.id = 430079
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 = 430079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=430079&filter.purchasability=annotated

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