UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 3.03 3.6 -9.81 0 4 0 52 318.174 3 ↓

Analogs

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

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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) 3.03 3.6 -9.8 0 4 0 52 318.174 3 ↓

Analogs

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

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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) -0.17 0.35 -46.42 3 5 1 79 255.301 3 ↓
Hi High (pH 8-9.5) -0.17 -0.01 -10.83 2 5 0 78 254.293 3 ↓

Analogs

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

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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) -0.17 0.35 -46.43 3 5 1 79 255.301 3 ↓
Hi High (pH 8-9.5) -0.17 0.03 -9.54 2 5 0 78 254.293 3 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-[5-(2-quinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1S)-N-methyl-1-[5-(2-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) 2.08 2.11 -41.51 2 5 1 68 269.328 4 ↓
Hi High (pH 8-9.5) 2.08 1.07 -9.48 1 5 0 64 268.32 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[5-(2-quinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1R)-N-methyl-1-[5-(2-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) 2.08 2.11 -41.48 2 5 1 68 269.328 4 ↓
Hi High (pH 8-9.5) 2.08 0.76 -11.54 1 5 0 64 268.32 4 ↓

Analogs

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

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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) 1.16 2.94 -49.51 0 6 -1 92 268.252 4 ↓

Analogs

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

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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) 1.43 3.72 -54.89 0 6 -1 92 282.279 5 ↓

Parameters Provided:

ring.id = 220197
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 = 220197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220197&filter.purchasability=annotated

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