UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12538967
12538967
12538969
12538969
34525978
34525978
34525979
34525979
3639247
3639247

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Popular Name: (1R,3R,5S,8R)-1-(4-chlorophenyl)-5-isopropyl-8-methyl-spiro[2.5]octan-4-one (1R,3R,5S,8R)-1-(4-chlorophenyl)…

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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) 5.34 11.22 -4.21 0 1 0 17 290.834 2 ↓

Analogs

12538969
12538969
34525978
34525978
34525979
34525979
3639247
3639247
3639245
3639245

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,5R,8R)-1-(4-chlorophenyl)-5-isopropyl-8-methyl-spiro[2.5]octan-4-one (1R,3R,5R,8R)-1-(4-chlorophenyl)…

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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) 5.34 11.23 -4.28 0 1 0 17 290.834 2 ↓

Analogs

34525978
34525978
34525979
34525979
3639247
3639247
3639245
3639245

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,5S,8S)-1-(4-chlorophenyl)-5-isopropyl-8-methyl-spiro[2.5]octan-4-one (1R,3R,5S,8S)-1-(4-chlorophenyl)…

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) 5.34 11.21 -4.97 0 1 0 17 290.834 2 ↓

Analogs

12538997
12538997
23485402
23485402
23485406
23485406
33741910
33741910
33741911
33741911

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,8S)-5-isopropyl-8-methyl-1-(4-phenylphenyl)spiro[2.5]oct-4-en-4-ol (1S,3S,8S)-5-isopropyl-8-methyl-…

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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) 6.46 13.14 -9.63 0 1 0 17 332.487 3 ↓

Analogs

23485402
23485402
23485406
23485406
33741910
33741910
33741911
33741911
7239058
7239058

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,8S)-5-isopropyl-8-methyl-1-(4-phenylphenyl)spiro[2.5]oct-4-en-4-ol (1S,3R,8S)-5-isopropyl-8-methyl-…

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) 6.46 13.51 -10.13 0 1 0 17 332.487 3 ↓

Parameters Provided:

ring.id = 105902
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 = 105902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=105902&filter.purchasability=annotated

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