UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-4-(4,6-dichloro-1,3,5-triazin-2-yl)-3-methyl-thiomorpholine (3R)-4-(4,6-dichloro-1,3,5-triaz…

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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) 2.98 9.15 -3.28 0 4 0 42 265.169 1 ↓

Analogs

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Popular Name: (3S)-4-(4,6-dichloro-1,3,5-triazin-2-yl)-3-methyl-thiomorpholine (3S)-4-(4,6-dichloro-1,3,5-triaz…

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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) 2.98 9.28 -3.29 0 4 0 42 265.169 1 ↓

Analogs

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Popular Name: (3R)-4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methyl-thiomorpholine (3R)-4-(4-chloro-6-methoxy-1,3,5…

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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) 2.76 6.67 -4.59 0 5 0 51 260.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-3-methyl-thiomorpholine (3S)-4-(4-chloro-6-methoxy-1,3,5…

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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) 2.76 6.81 -4.58 0 5 0 51 260.75 2 ↓

Analogs

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Popular Name: (2S,6R)-4-(4,6-dichloro-1,3,5-triazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6R)-4-(4,6-dichloro-1,3,5-tr…

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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) 3.37 9.29 -3.2 0 4 0 42 279.196 1 ↓

Analogs

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Popular Name: (2S,6S)-4-(4,6-dichloro-1,3,5-triazin-2-yl)-2,6-dimethyl-thiomorpholine (2S,6S)-4-(4,6-dichloro-1,3,5-tr…

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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) 3.37 9.51 -3.13 0 4 0 42 279.196 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-(4,6-dichloro-1,3,5-triazin-2-yl)-2,6-dimethyl-thiomorpholine (2R,6R)-4-(4,6-dichloro-1,3,5-tr…

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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) 3.37 9.5 -3.15 0 4 0 42 279.196 1 ↓

Parameters Provided:

ring.id = 445889
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 = 445889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445889&filter.purchasability=annotated

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