UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(7S)-7-(2,4-dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone 1-[(7S)-7-(2,4-dichlorophenyl)-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) 3.03 10.87 -48.41 2 5 1 64 324.191 2 ↓
Hi High (pH 8-9.5) 2.85 10.44 -7.22 1 5 0 60 323.183 2 ↓

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Popular Name: heptyl heptyl

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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) 5.64 15.31 -18.34 1 6 0 72 388.899 9 ↓
Mid Mid (pH 6-8) 5.64 15.15 -39.58 0 6 -1 71 387.891 9 ↓

Analogs

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Popular Name: heptyl heptyl

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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) 5.64 15.27 -18.37 1 6 0 72 388.899 9 ↓
Mid Mid (pH 6-8) 5.64 15.13 -39.64 0 6 -1 71 387.891 9 ↓

Analogs

4171853
4171853

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Popular Name: 2-(4-hydroxyphenyl)-8-(3-hydroxypropyl)-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-ca 2-(4-hydroxyphenyl)-8-(3-hydroxy…

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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) 0.38 1.55 -22.79 5 8 0 130 329.36 5 ↓
Mid Mid (pH 6-8) 0.38 1.77 -46.99 6 8 1 131 330.368 5 ↓

Analogs

4171852
4171852

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Popular Name: 2-(4-hydroxyphenyl)-8-(3-hydroxypropyl)-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-ca 2-(4-hydroxyphenyl)-8-(3-hydroxy…

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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) 0.38 1.59 -24.02 5 8 0 130 329.36 5 ↓
Mid Mid (pH 6-8) 0.38 1.81 -49.18 6 8 1 131 330.368 5 ↓

Parameters Provided:

ring.id = 114906
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 = 114906 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114906&filter.purchasability=annotated

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