UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-amino-4-fluoro-phenyl)-[4-(cyclopropanecarbonyl)piperazin-1-yl]methanone (2-amino-4-fluoro-phenyl)-[4-(cy…

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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) 0.56 4.97 -10.59 2 5 0 67 291.326 2 ↓

Analogs

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Popular Name: [4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone [4-(2,3-dimethoxybenzoyl)piperaz…

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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) 1.96 7.13 -18.48 0 6 0 59 332.4 4 ↓

Analogs

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Popular Name: [4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-[(1S,2S)-2-methylcyclopropyl]methanone [4-(2,3-dimethoxybenzoyl)piperaz…

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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) 1.96 7.09 -19.08 0 6 0 59 332.4 4 ↓

Analogs

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Popular Name: [4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-[(1R,2S)-2-methylcyclopropyl]methanone [4-(2,3-dimethoxybenzoyl)piperaz…

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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) 1.96 7.13 -18.36 0 6 0 59 332.4 4 ↓

Analogs

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Popular Name: [4-(cyclopropanecarbonyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone [4-(cyclopropanecarbonyl)piperaz…

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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) 1.75 8.76 -14.01 0 7 0 68 390.48 8 ↓

Analogs

14135512
14135512
25170659
25170659
266657
266657

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Popular Name: [4-(chloromethyl)phenyl]-[4-(cyclopropanecarbonyl)piperazin-1-yl]methanone [4-(chloromethyl)phenyl]-[4-(cyc…

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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) 1.56 8.11 -12.03 0 4 0 41 306.793 3 ↓

Analogs

33028482
33028482
33028491
33028491

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Popular Name: [3-(chloromethyl)phenyl]-[4-(cyclopropanecarbonyl)piperazin-1-yl]methanone [3-(chloromethyl)phenyl]-[4-(cyc…

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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) 1.54 8.09 -12.74 0 4 0 41 306.793 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropanecarbonyl)piperazin-1-yl]-[2-(methylamino)phenyl]methanone [4-(cyclopropanecarbonyl)piperaz…

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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) 0.80 5.86 -10.87 1 5 0 53 287.363 3 ↓

Parameters Provided:

ring.id = 281918
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 = 281918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=281918&filter.purchasability=annotated

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