UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4096709
4096709

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Popular Name: [(1R)-1,5-dimethylhexyl]-dimethyl-BLAHol [(1R)-1,5-dimethylhexyl]-dimethy…

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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) 7.05 10.3 -5.68 1 2 0 33 402.663 5 ↓

Analogs

4096709
4096709

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Popular Name: [(1S)-1,5-dimethylhexyl]-dimethyl-BLAHol [(1S)-1,5-dimethylhexyl]-dimethy…

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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) 7.05 10.18 -5.61 1 2 0 33 402.663 5 ↓

Analogs

4096709
4096709

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Popular Name: Cholestan-3-ol, 5,6-epoxy derivative of Cholestan-3-ol, 5,6-epoxy deriva…

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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) 7.05 10.43 -4.94 1 2 0 33 402.663 5 ↓

Analogs

36371417
36371417
36371419
36371419
36371420
36371420

Draw Identity 99% 90% 80% 70%

Popular Name: [[(1R)-1,5-dimethylhexyl]-dimethyl-BLAHyl] [[(1R)-1,5-dimethylhexyl]-dimeth…

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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) 8.91 17.69 -9.13 0 3 0 39 506.771 8 ↓

Analogs

36371417
36371417
36371419
36371419
36371420
36371420

Draw Identity 99% 90% 80% 70%

Popular Name: [[(1R)-1,5-dimethylhexyl]-dimethyl-BLAHyl] [[(1R)-1,5-dimethylhexyl]-dimeth…

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) 8.91 17.78 -9.85 0 3 0 39 506.771 8 ↓

Analogs

36371417
36371417
36371419
36371419
36371420
36371420

Draw Identity 99% 90% 80% 70%

Popular Name: [[(1R)-1,5-dimethylhexyl]-dimethyl-BLAHyl] [[(1R)-1,5-dimethylhexyl]-dimeth…

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) 8.91 17.85 -10.4 0 3 0 39 506.771 8 ↓

Analogs

36371417
36371417
36371419
36371419
36371420
36371420

Draw Identity 99% 90% 80% 70%

Popular Name: [[(1R)-1,5-dimethylhexyl]-dimethyl-BLAHyl] [[(1R)-1,5-dimethylhexyl]-dimeth…

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) 8.91 18.01 -10.89 0 3 0 39 506.771 8 ↓

Parameters Provided:

ring.id = 94440
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 = 94440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94440&filter.purchasability=annotated

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