UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[[(1S)-2,2-dimethyl-1-phenyl-propyl]amino]methyl]-5-hydroxy-pyran-4-one 2-[[[(1S)-2,2-dimethyl-1-phenyl-…

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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) 2.62 6.54 -56.96 3 4 1 67 288.367 5 ↓
Hi High (pH 8-9.5) 2.62 6.45 -52.47 1 4 -1 65 286.351 5 ↓
Mid Mid (pH 6-8) 2.62 5.59 -15.08 2 4 0 62 287.359 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-2,2-dimethyl-1-phenyl-propyl]amino]methyl]-5-hydroxy-pyran-4-one 2-[[[(1R)-2,2-dimethyl-1-phenyl-…

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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) 2.62 6.55 -57.74 3 4 1 67 288.367 5 ↓
Hi High (pH 8-9.5) 2.62 6.28 -53.26 1 4 -1 65 286.351 5 ↓
Mid Mid (pH 6-8) 2.62 5.41 -16.36 2 4 0 62 287.359 5 ↓

Analogs

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Popular Name: 2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methyl-amino]methyl]-5-hydroxy-pyran-4-one 2-[[[(1S)-1-(2-chlorophenyl)ethy…

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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) 2.17 7 -52.82 2 4 1 55 294.758 4 ↓
Hi High (pH 8-9.5) 2.17 6.24 -51.65 0 4 -1 57 292.742 4 ↓
Mid Mid (pH 6-8) 2.17 7.86 -65.22 1 4 0 58 293.75 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-1-(2-chlorophenyl)ethyl]-methyl-amino]methyl]-5-hydroxy-pyran-4-one 2-[[[(1R)-1-(2-chlorophenyl)ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.17 7.14 -52.95 2 4 1 55 294.758 4 ↓
Hi High (pH 8-9.5) 2.17 6.31 -51.33 0 4 -1 57 292.742 4 ↓
Mid Mid (pH 6-8) 2.17 8 -65.36 1 4 0 58 293.75 4 ↓

Parameters Provided:

ring.id = 435182
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 = 435182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=435182&filter.purchasability=annotated

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