UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4169163
4169163
4169194
4169194
4163443
4163443

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Popular Name: 2-[[4-methyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic 2-[[4-methyl-5-(1-naphthyloxymet…

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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) 2.90 1.08 -52.53 0 6 -1 80 342.4 6 ↓

Analogs

4169163
4169163
4169194
4169194
4163443
4163443

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-methyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic 2-[[4-methyl-5-(1-naphthyloxymet…

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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) 2.90 1.08 -52.25 0 6 -1 80 342.4 6 ↓

Analogs

32207518
32207518
32207523
32207523
32216685
32216685
32216688
32216688

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Popular Name: 3-[[4-methyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic 3-[[4-methyl-5-(1-naphthyloxymet…

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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) 2.81 0.78 -57.24 0 6 -1 80 342.4 7 ↓

Analogs

39757456
39757456
39760977
39760977

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Popular Name: 2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-ethyl-5-(1-naphthyloxymeth…

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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) 2.92 0.91 -52.1 0 6 -1 80 342.4 7 ↓

Analogs

39765791
39765791
4130476
4130476

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Popular Name: 2-[[4-ethyl-5-(1-naphthyloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile 2-[[4-ethyl-5-(1-naphthyloxymeth…

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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 2.6 -13.01 0 5 0 63 324.409 6 ↓

Analogs

4167982
4167982
4167984
4167984

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Popular Name: methyl methyl

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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) 3.90 2.74 -12.47 0 6 0 66 371.462 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.72 3.18 -11.49 0 6 0 66 399.516 9 ↓

Parameters Provided:

ring.id = 246406
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 = 246406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246406&filter.purchasability=annotated

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