UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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 4.22 -9.81 0 4 0 52 318.174 3 ↓
Lo Low (pH 4.5-6) 2.92 4.67 -34.05 1 4 1 53 319.182 3 ↓

Analogs

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

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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 4.21 -9.8 0 4 0 52 318.174 3 ↓
Lo Low (pH 4.5-6) 2.92 4.66 -34.01 1 4 1 53 319.182 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(1-isoquinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1S)-1-[5-(1-isoquinolyl)-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) -0.28 0.97 -46.31 3 5 1 79 255.301 3 ↓
Hi High (pH 8-9.5) -0.28 0.64 -9.56 2 5 0 78 254.293 3 ↓
Lo Low (pH 4.5-6) -0.28 1.43 -91.53 4 5 2 81 256.309 3 ↓

Analogs

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Popular Name: (1R)-1-[5-(1-isoquinolyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (1R)-1-[5-(1-isoquinolyl)-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) -0.28 0.97 -46.33 3 5 1 79 255.301 3 ↓
Hi High (pH 8-9.5) -0.28 0.61 -10.81 2 5 0 78 254.293 3 ↓
Lo Low (pH 4.5-6) -0.28 1.42 -91.6 4 5 2 81 256.309 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(1-isoquinolyl)-1,3,4-oxadiazol-2-yl]-N-methyl-propan-1-amine (1S)-1-[5-(1-isoquinolyl)-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) 1.97 2.72 -41.43 2 5 1 68 269.328 4 ↓
Hi High (pH 8-9.5) 1.97 1.69 -9.49 1 5 0 64 268.32 4 ↓
Lo Low (pH 4.5-6) 1.97 3.17 -86.4 3 5 2 70 270.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-(1-isoquinolyl)-1,3,4-oxadiazol-2-yl]-N-methyl-propan-1-amine (1R)-1-[5-(1-isoquinolyl)-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) 1.97 2.73 -41.42 2 5 1 68 269.328 4 ↓
Hi High (pH 8-9.5) 1.97 1.38 -11.56 1 5 0 64 268.32 4 ↓
Lo Low (pH 4.5-6) 1.97 3.18 -86.48 3 5 2 70 270.336 4 ↓

Parameters Provided:

ring.id = 220272
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 = 220272 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220272&filter.purchasability=annotated

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