UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13944974
13944974
9262184
9262184

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Popular Name: (2S)-2-[[5-[2-(2-ethoxyanilino)-2-oxo-ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propana (2S)-2-[[5-[2-(2-ethoxyanilino)-…

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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) 3.79 11.16 -19.72 2 8 0 98 467.595 10 ↓

Analogs

13944974
13944974
9262184
9262184

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Popular Name: (2R)-2-[[5-[2-(2-ethoxyanilino)-2-oxo-ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propana (2R)-2-[[5-[2-(2-ethoxyanilino)-…

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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) 3.79 11.15 -19.58 2 8 0 98 467.595 10 ↓

Analogs

1117696
1117696

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Popular Name: N-(4-acetamidophenyl)-2-[[5-[2-(3-chloroanilino)-2-oxo-ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]a N-(4-acetamidophenyl)-2-[[5-[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) 2.14 7.85 -32.51 3 9 0 118 472.958 8 ↓

Analogs

2868707
2868707

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Popular Name: 2-[[5-[2-(3-chloroanilino)-2-oxo-ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methyl 2-[[5-[2-(3-chloroanilino)-2-oxo…

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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) 4.59 11.76 -24.38 2 7 0 89 490.004 9 ↓

Analogs

2851343
2851343

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Popular Name: 2-[[5-[2-(3-chloroanilino)-2-oxo-ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphen 2-[[5-[2-(3-chloroanilino)-2-oxo…

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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) 3.71 10.81 -26.3 2 7 0 89 476.027 9 ↓

Analogs

9304610
9304610

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Popular Name: (2S)-N-(4-acetamidophenyl)-2-[[4-allyl-5-[2-(3-methylsulfanylanilino)-2-oxo-ethyl]-1,2,4-triazol-3-y (2S)-N-(4-acetamidophenyl)-2-[[4…

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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) 2.91 10.48 -32.41 3 9 0 118 524.672 11 ↓

Analogs

9304610
9304610

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-acetamidophenyl)-2-[[4-allyl-5-[2-(3-methylsulfanylanilino)-2-oxo-ethyl]-1,2,4-triazol-3-y (2R)-N-(4-acetamidophenyl)-2-[[4…

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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) 2.91 10.49 -32.66 3 9 0 118 524.672 11 ↓

Parameters Provided:

ring.id = 1122
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 = 1122 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1122&filter.purchasability=annotated

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