UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-butylsulfonylimino-1,3,5-triazinan-1-yl)ethyl 2-(4-butylsulfonylimino-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) 0.26 -0.31 -23.59 3 10 0 129 385.512 10 ↓
Mid Mid (pH 6-8) 0.26 -0.68 -50.49 2 10 -1 131 384.504 10 ↓

Analogs

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Popular Name: (6R)-N-(3-chloro-4-fluoro-phenyl)-1-(4-ethylphenyl)-3-isobutyl-8-oxo-2,4,6,7-tetrahydropyrimido[2,3- (6R)-N-(3-chloro-4-fluoro-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) 6.12 12.11 -28.47 1 7 0 68 485.991 6 ↓
Lo Low (pH 4.5-6) 6.12 14.35 -71.1 2 7 1 69 486.999 6 ↓

Analogs

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Popular Name: (6S)-N-(3-chloro-4-fluoro-phenyl)-1-(4-ethylphenyl)-3-isobutyl-8-oxo-2,4,6,7-tetrahydropyrimido[2,3- (6S)-N-(3-chloro-4-fluoro-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) 6.12 12.42 -25.86 1 7 0 68 485.991 6 ↓
Lo Low (pH 4.5-6) 6.12 14.51 -70.58 2 7 1 69 486.999 6 ↓

Analogs

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Popular Name: N-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methyl-quinazolin-2-am N-[3-[(1R,2S,3S)-2,3-dimethylcyc…

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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) 3.89 11.62 -11.61 2 6 0 65 352.486 2 ↓
Lo Low (pH 4.5-6) 3.89 13.36 -44.55 3 6 1 67 353.494 2 ↓

Analogs

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Popular Name: N-[3-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methyl-quinazolin-2-am N-[3-[(1S,2S,3S)-2,3-dimethylcyc…

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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) 3.89 11.27 -11.7 2 6 0 65 352.486 2 ↓
Lo Low (pH 4.5-6) 3.89 13.1 -44.03 3 6 1 67 353.494 2 ↓

Analogs

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Popular Name: N-[4-[[5-(3-nitrophenyl)-4,6-dihydro-1H-1,3,5-triazin-2-yl]sulfamoyl]phenyl]acetamide N-[4-[[5-(3-nitrophenyl)-4,6-dih…

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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) 1.42 6.31 -22.66 3 11 0 149 418.435 5 ↓

Parameters Provided:

ring.id = 96327
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 = 96327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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