UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-bromo-2-thienyl)-[(1S,2R)-2-methylcyclopropyl]methanone (5-bromo-2-thienyl)-[(1S,2R)-2-m…

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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) 3.77 7.04 -3.83 0 1 0 17 245.141 2 ↓

Analogs

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Popular Name: (5-bromo-2-thienyl)-[(1S,2S)-2-methylcyclopropyl]methanone (5-bromo-2-thienyl)-[(1S,2S)-2-m…

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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) 3.77 7.02 -4.13 0 1 0 17 245.141 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-thienyl)-[(1R,2R)-2-methylcyclopropyl]methanone (5-bromo-2-thienyl)-[(1R,2R)-2-m…

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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) 3.77 7.01 -4.16 0 1 0 17 245.141 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-thienyl)-[(1R,2S)-2-methylcyclopropyl]methanone (5-bromo-2-thienyl)-[(1R,2S)-2-m…

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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) 3.77 7.03 -3.82 0 1 0 17 245.141 2 ↓

Analogs

36943154
36943154
36943156
36943156
34976870
34976870

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Popular Name: (5-chloro-2-thienyl)-cyclopropyl-methanone (5-chloro-2-thienyl)-cyclopropyl…

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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) 3.03 6.23 -4.37 0 1 0 17 186.663 2 ↓

Analogs

36171613
36171613
36915926
36915926
36915927
36915927
1596534
1596534
2555521
2555521

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Popular Name: (5-bromothiophen-2-yl)(cyclopropyl)methanone (5-bromothiophen-2-yl)(cycloprop…

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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) 3.16 6.34 -4.33 0 1 0 17 231.114 2 ↓

Analogs

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Popular Name: (1-aminocyclopropyl)-(2-thienyl)methanone (1-aminocyclopropyl)-(2-thienyl)…

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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) 1.21 2.48 -6.1 2 2 0 43 167.233 2 ↓

Parameters Provided:

ring.id = 12588
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 = 12588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12588&filter.purchasability=annotated

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