UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12401909
12401909

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Popular Name: 1-(4-chlorophenyl)-5-[(1S)-1-phenylethyl]-1,3,5-triazinane-2-thione 1-(4-chlorophenyl)-5-[(1S)-1-phe…

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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) 4.73 10.26 -11.54 1 3 0 19 331.872 3 ↓

Analogs

12401908
12401908

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Popular Name: 1-(4-chlorophenyl)-5-[(1R)-1-phenylethyl]-1,3,5-triazinane-2-thione 1-(4-chlorophenyl)-5-[(1R)-1-phe…

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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) 4.73 10.25 -11.45 1 3 0 19 331.872 3 ↓

Analogs

12401911
12401911

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Popular Name: 5-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione 5-[(1S)-1-phenylethyl]-1-[3-(tri…

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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) 4.93 10.65 -12.66 1 3 0 19 365.424 4 ↓

Analogs

12401910
12401910

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Popular Name: 5-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]-1,3,5-triazinane-2-thione 5-[(1R)-1-phenylethyl]-1-[3-(tri…

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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) 4.93 10.73 -13.17 1 3 0 19 365.424 4 ↓

Analogs

12401913
12401913

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Popular Name: 1-(2-chlorophenyl)-5-[(1S)-1-phenylethyl]-1,3,5-triazinane-2-thione 1-(2-chlorophenyl)-5-[(1S)-1-phe…

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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) 4.68 10.41 -13.84 1 3 0 19 331.872 3 ↓

Analogs

12401912
12401912

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Popular Name: 1-(2-chlorophenyl)-5-[(1R)-1-phenylethyl]-1,3,5-triazinane-2-thione 1-(2-chlorophenyl)-5-[(1R)-1-phe…

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) 4.68 10.41 -13.82 1 3 0 19 331.872 3 ↓

Parameters Provided:

ring.id = 100529
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 = 100529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100529&filter.purchasability=annotated

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