UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(2-fluorophenyl)acetamide 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 4.63 8.72 -13.85 1 7 0 78 465.982 7 ↓

Analogs

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Popular Name: 2-[[4-[(3S)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(2-fluorophenyl)acetamide 2-[[4-[(3S)-4-butyryl-3-methyl-p…

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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) 4.63 9.18 -15.47 1 7 0 78 465.982 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(4-fluorophenyl)acetamide 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 4.68 10.54 -17.67 1 7 0 78 465.982 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(3S)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(4-fluorophenyl)acetamide 2-[[4-[(3S)-4-butyryl-3-methyl-p…

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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) 4.68 10.32 -16.82 1 7 0 78 465.982 7 ↓

Analogs

35728790
35728790

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Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(3,4-dimethylphenyl)aceta 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 5.34 11.69 -17.6 1 7 0 78 476.046 7 ↓

Analogs

35728790
35728790

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(3S)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(3,4-dimethylphenyl)aceta 2-[[4-[(3S)-4-butyryl-3-methyl-p…

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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) 5.34 11.47 -16.68 1 7 0 78 476.046 7 ↓

Analogs

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Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-(p-tolyl)acetamide 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 4.97 9.27 -16.1 1 7 0 78 462.019 7 ↓

Parameters Provided:

ring.id = 1091
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 = 1091 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1091&filter.purchasability=annotated

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