UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N,N-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-amine (3R)-N,N-dimethyl-1-[[(2R)-oxira…

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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) 0.32 1.73 -36.05 1 3 1 20 171.264 3 ↓
Hi High (pH 8-9.5) 0.32 -0.68 -3.85 0 3 0 19 170.256 3 ↓
Lo Low (pH 4.5-6) 0.32 4.21 -105.42 2 3 2 21 172.272 3 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(2R)-oxira…

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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) 0.32 1.73 -36.87 1 3 1 20 171.264 3 ↓
Hi High (pH 8-9.5) 0.32 -0.66 -4.71 0 3 0 19 170.256 3 ↓
Lo Low (pH 4.5-6) 0.32 4.11 -104.58 2 3 2 21 172.272 3 ↓

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[[(2R)-oxiran…

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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) 1.08 2.78 -33.82 1 3 1 20 199.318 5 ↓
Hi High (pH 8-9.5) 1.08 0.65 -3.11 0 3 0 19 198.31 5 ↓
Lo Low (pH 4.5-6) 1.08 5.25 -105.86 2 3 2 21 200.326 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(2R)-oxiran…

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) 1.08 2.79 -34.31 1 3 1 20 199.318 5 ↓
Hi High (pH 8-9.5) 1.08 0.6 -3.51 0 3 0 19 198.31 5 ↓
Lo Low (pH 4.5-6) 1.08 5.26 -104.8 2 3 2 21 200.326 5 ↓

Analogs

39081016
39081016
39081018
39081018

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-2-yl]methanol [(2R)-1-[[(2R)-oxiran-2-yl]methy…

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) -0.07 0.55 -33.24 2 3 1 37 158.221 3 ↓
Hi High (pH 8-9.5) -0.07 -1.84 -6.67 1 3 0 36 157.213 3 ↓

Parameters Provided:

ring.id = 322006
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 = 322006 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=322006&filter.purchasability=annotated

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