UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-4-(4-propylphenoxy)-1,2,5-thiadiazole 3-chloro-4-(4-propylphenoxy)-1,2…

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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) 4.51 4.7 -3.14 0 3 0 35 254.742 4 ↓

Analogs

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Popular Name: 3-chloro-4-(2,3-difluorophenoxy)-1,2,5-thiadiazole 3-chloro-4-(2,3-difluorophenoxy)…

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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) 3.44 2.61 -7.1 0 3 0 35 248.641 2 ↓

Analogs

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Popular Name: 3-chloro-4-(2,5-dimethyl-4-nitro-phenoxy)-1,2,5-thiadiazole 3-chloro-4-(2,5-dimethyl-4-nitro…

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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) 3.92 4.47 -5.01 0 6 0 81 285.712 3 ↓

Analogs

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Popular Name: 3-chloro-4-(3,5-difluorophenoxy)-1,2,5-thiadiazole 3-chloro-4-(3,5-difluorophenoxy)…

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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) 3.46 2.62 -2.35 0 3 0 35 248.641 2 ↓

Analogs

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Popular Name: 3-(5-bromo-2-chloro-phenoxy)-4-chloro-1,2,5-thiadiazole 3-(5-bromo-2-chloro-phenoxy)-4-c…

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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) 4.62 3.62 -3.36 0 3 0 35 326.002 2 ↓

Analogs

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Popular Name: 3-chloro-4-(2-chloro-5-nitro-phenoxy)-1,2,5-thiadiazole 3-chloro-4-(2-chloro-5-nitro-phe…

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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 3.71 -5.66 0 6 0 81 292.103 3 ↓

Parameters Provided:

ring.id = 44216
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 = 44216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44216&filter.purchasability=annotated

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