UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(5-chloro-2-thienyl)-N-[[(4S)-1,3-dioxan-4-yl]methyl]-N-methyl-methanamine 1-(5-chloro-2-thienyl)-N-[[(4S)-…

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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) 2.52 4.18 -4.77 0 3 0 22 261.774 4 ↓
Mid Mid (pH 6-8) 2.52 6.49 -39.85 1 3 1 23 262.782 4 ↓

Analogs

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Popular Name: 1-(5-chloro-2-thienyl)-N-[[(4R)-1,3-dioxan-4-yl]methyl]-N-methyl-methanamine 1-(5-chloro-2-thienyl)-N-[[(4R)-…

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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) 2.52 4.16 -4.62 0 3 0 22 261.774 4 ↓
Mid Mid (pH 6-8) 2.52 6.51 -40.02 1 3 1 23 262.782 4 ↓

Analogs

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Popular Name: (1S)-N-[[(4S)-1,3-dioxan-4-yl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[[(4S)-1,3-dioxan-4-yl]me…

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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) 2.78 5.84 -34.28 2 3 1 35 256.391 5 ↓
Mid Mid (pH 6-8) 2.78 4.6 -4.27 1 3 0 30 255.383 5 ↓

Analogs

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Popular Name: (1R)-N-[[(4S)-1,3-dioxan-4-yl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[[(4S)-1,3-dioxan-4-yl]me…

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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) 2.78 5.65 -37.21 2 3 1 35 256.391 5 ↓
Mid Mid (pH 6-8) 2.78 4.37 -5.16 1 3 0 30 255.383 5 ↓

Analogs

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Popular Name: (1S)-N-[[(4R)-1,3-dioxan-4-yl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1S)-N-[[(4R)-1,3-dioxan-4-yl]me…

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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) 2.78 5.86 -37 2 3 1 35 256.391 5 ↓
Mid Mid (pH 6-8) 2.78 4.7 -3.76 1 3 0 30 255.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(4R)-1,3-dioxan-4-yl]methyl]-2-methyl-1-(2-thienyl)propan-1-amine (1R)-N-[[(4R)-1,3-dioxan-4-yl]me…

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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) 2.78 5.67 -37.71 2 3 1 35 256.391 5 ↓
Mid Mid (pH 6-8) 2.78 4.49 -3.97 1 3 0 30 255.383 5 ↓

Parameters Provided:

ring.id = 478852
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 = 478852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=478852&filter.purchasability=annotated

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