UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(2-methyl-4-quinolyl)-1,3,4-oxadiazol-2-amine 5-(2-methyl-4-quinolyl)-1,3,4-ox…

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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) 2.09 -0.03 -12.86 2 5 0 78 226.239 1 ↓
Lo Low (pH 4.5-6) 2.09 0.32 -36.93 3 5 1 79 227.247 1 ↓

Analogs

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Popular Name: 2-[(1S)-1-bromopropyl]-5-(2-methyl-4-quinolyl)-1,3,4-oxadiazole 2-[(1S)-1-bromopropyl]-5-(2-meth…

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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) 3.61 4.76 -8.6 0 4 0 52 332.201 3 ↓
Lo Low (pH 4.5-6) 3.61 5.16 -33.67 1 4 1 53 333.209 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-bromopropyl]-5-(2-methyl-4-quinolyl)-1,3,4-oxadiazole 2-[(1R)-1-bromopropyl]-5-(2-meth…

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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) 3.61 4.76 -8.62 0 4 0 52 332.201 3 ↓
Lo Low (pH 4.5-6) 3.61 5.16 -33.66 1 4 1 53 333.209 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(2-methyl-4-quinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1S)-1-[5-(2-methyl-4-quinolyl)-…

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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) 0.40 1.52 -49.58 3 5 1 79 269.328 3 ↓
Hi High (pH 8-9.5) 0.40 1.19 -7.95 2 5 0 78 268.32 3 ↓
Lo Low (pH 4.5-6) 0.40 1.92 -87.83 4 5 2 81 270.336 3 ↓

Analogs

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Popular Name: (1R)-1-[5-(2-methyl-4-quinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1R)-1-[5-(2-methyl-4-quinolyl)-…

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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) 0.40 1.52 -49.62 3 5 1 79 269.328 3 ↓
Hi High (pH 8-9.5) 0.40 1.16 -9.07 2 5 0 78 268.32 3 ↓
Lo Low (pH 4.5-6) 0.40 1.92 -87.87 4 5 2 81 270.336 3 ↓

Analogs

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Popular Name: 3-[5-(2-methyl-4-quinolyl)-1,3,4-oxadiazol-2-yl]propanoic 3-[5-(2-methyl-4-quinolyl)-1,3,4…

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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) 1.73 4.1 -44.63 0 6 -1 92 282.279 4 ↓
Lo Low (pH 4.5-6) 1.73 4.5 -58.72 1 6 0 93 283.287 4 ↓

Parameters Provided:

ring.id = 46451
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 = 46451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46451&filter.purchasability=annotated

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