UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.62 2.53 -6.39 0 3 0 39 245.12 4 ↓

Analogs

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

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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) 1.62 2.52 -6.24 0 3 0 39 245.12 4 ↓

Analogs

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

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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) -1.59 -0.71 -43.16 3 4 1 67 182.247 4 ↓
Hi High (pH 8-9.5) -1.59 -1.04 -5.44 2 4 0 65 181.239 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -1.59 -0.72 -43.59 3 4 1 67 182.247 4 ↓
Hi High (pH 8-9.5) -1.59 -1.06 -6.6 2 4 0 65 181.239 4 ↓

Analogs

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

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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) 0.66 1.04 -38.59 2 4 1 56 196.274 5 ↓
Hi High (pH 8-9.5) 0.66 0 -5.44 1 4 0 51 195.266 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 0.66 1.04 -38.8 2 4 1 56 196.274 5 ↓
Hi High (pH 8-9.5) 0.66 0.25 -5.42 1 4 0 51 195.266 5 ↓

Parameters Provided:

ring.id = 220271
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 = 220271 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220271&filter.purchasability=annotated

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