UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38568698
38568698
38568700
38568700
1461891
1461891
16291432
16291432

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Popular Name: (3aS,4R,9bS)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclope (3aS,4R,9bS)-6-methoxy-9-methyl-…

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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) 6.20 12.94 -9.96 1 6 0 76 442.515 6 ↓

Analogs

38568700
38568700
38568696
38568696
1461891
1461891

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,9bR)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclope (3aR,4R,9bR)-6-methoxy-9-methyl-…

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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) 6.20 13.6 -11.14 1 6 0 76 442.515 6 ↓

Analogs

38568696
38568696
38568698
38568698

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,9bS)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclope (3aR,4R,9bS)-6-methoxy-9-methyl-…

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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) 6.20 13.67 -10.74 1 6 0 76 442.515 6 ↓

Analogs

38572421
38572421
14186365
14186365
32125496
32125496

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R,9bS)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclo (3aS,4R,9bS)-4-[4-[(4-chlorophen…

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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) 6.42 14.11 -5.78 1 2 0 21 455.907 5 ↓

Analogs

38572420
38572420
14186365
14186365

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,4R,9bS)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclo (3aR,4R,9bS)-4-[4-[(4-chlorophen…

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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) 6.42 14.65 -6.41 1 2 0 21 455.907 5 ↓

Parameters Provided:

ring.id = 590787
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 = 590787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590787&filter.purchasability=annotated

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