UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-Benzyl-5-(4-chloro-3-methyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol 4-Benzyl-5-(4-chloro-3-methyl-ph…

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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) 4.58 11.35 -44.68 0 4 -1 40 344.847 5 ↓
Mid Mid (pH 6-8) 3.85 11.51 -13.89 1 4 0 43 345.855 5 ↓

Analogs

916194
916194

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Popular Name: 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic 2-[[4-benzyl-5-(phenoxymethyl)-1…

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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) 3.34 12.33 -49.59 0 6 -1 80 368.438 8 ↓

Analogs

39749003
39749003
39751659
39751659

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Popular Name: 2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-benzyl-5-(phenoxymethyl)-1…

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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) 2.98 1.02 -50.78 0 6 -1 80 354.411 8 ↓

Analogs

39750949
39750949

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Popular Name: 4-benzyl-3-butylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole 4-benzyl-3-butylsulfanyl-5-(phen…

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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) 5.17 1.85 -10.23 0 4 0 39 353.491 9 ↓

Analogs

39750949
39750949
39757820
39757820

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Popular Name: 2-[[4-benzyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile 2-[[4-benzyl-5-[(3-methylphenoxy…

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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) 3.94 3.03 -12.01 0 5 0 63 350.447 7 ↓

Parameters Provided:

ring.id = 146977
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 = 146977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146977&filter.purchasability=annotated

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