UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5R,9S,10E)-5-hydroperoxy-10-[(E)-4-hydroxy-4-methyl-pent-2-enylidene]-2,6-dimethylene-12-oxabicy (1R,5R,9S,10E)-5-hydroperoxy-10-…

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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) 3.69 5.46 -12.02 2 5 0 76 348.439 3 ↓

Analogs

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Popular Name: (1R,5S,9S,10E)-5-hydroperoxy-10-[(E)-4-hydroxy-4-methyl-pent-2-enylidene]-2,6-dimethylene-12-oxabicy (1R,5S,9S,10E)-5-hydroperoxy-10-…

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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) 3.69 5.72 -9.09 2 5 0 76 348.439 3 ↓

Analogs

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Popular Name: (dihydroxy-dimethyl-methylene-oxo-BLAHyl) (dihydroxy-dimethyl-methylene-ox…

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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) 2.80 4.04 -11.8 2 7 0 102 382.453 3 ↓

Analogs

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Popular Name: (dihydroxy-dimethyl-methylene-oxo-BLAHyl) (dihydroxy-dimethyl-methylene-ox…

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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) 2.80 3.72 -12.54 2 7 0 102 382.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (dihydroxy-dimethyl-methylene-oxo-BLAHyl) (dihydroxy-dimethyl-methylene-ox…

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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) 2.80 3.15 -17.38 2 7 0 102 382.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (dihydroxy-dimethyl-methylene-oxo-BLAHyl) (dihydroxy-dimethyl-methylene-ox…

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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) 2.80 3.4 -16.69 2 7 0 102 382.453 3 ↓

Analogs

14557124
14557124

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Popular Name: (4R,4aS)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[d]pyran-3-one (4R,4aS)-4,7-dimethyl-4,4a,5,6-t…

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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) 2.56 6.19 -6.59 0 2 0 26 166.22 0 ↓

Analogs

14557127
14557127
14557119
14557119

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Popular Name: (4R,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[d]pyran-3-one (4R,4aR)-4,7-dimethyl-4,4a,5,6-t…

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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) 2.56 6.28 -6.3 0 2 0 26 166.22 0 ↓

Analogs

14557124
14557124

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Popular Name: (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-1H-cyclopenta[d]pyran-3-one (4S,4aR)-4,7-dimethyl-4,4a,5,6-t…

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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) 2.56 6.21 -6.49 0 2 0 26 166.22 0 ↓

Analogs

15119116
15119116

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Popular Name: (1R,5E,9S)-6-methyl-2-methylene-10-(4-methylpent-3-enylidene)-12-oxabicyclo[7.4.0]tridec-5-en-13-one (1R,5E,9S)-6-methyl-2-methylene-…

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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) 6.01 11.61 -5.69 0 2 0 26 300.442 2 ↓

Parameters Provided:

ring.id = 67934
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 = 67934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67934&filter.purchasability=annotated

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