UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39888628
39888628
39888631
39888631
715240
715240

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Popular Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5R,6S)-6-(1,3-benzodioxol-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) 3.39 2.07 -11.59 3 7 0 97 422.359 4 ↓

Analogs

39888593
39888593
39888594
39888594
39888595
39888595
39888628
39888628
39888631
39888631

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6S)-6-(1,3-benzodioxol-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) 3.39 2.68 -13.3 3 7 0 97 422.359 4 ↓

Analogs

39888628
39888628
39888631
39888631
715240
715240

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5R,6R)-6-(1,3-benzodioxol-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) 3.39 2.62 -13.34 3 7 0 97 422.359 4 ↓

Analogs

39888593
39888593
39888594
39888594
39888595
39888595
39888628
39888628
39888631
39888631

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6R)-6-(1,3-benzodioxol-5-…

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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) 3.39 2.77 -14.78 3 7 0 97 422.359 4 ↓

Analogs

33933494
33933494
33933495
33933495

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Popular Name: (4R,5S,6R)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4R,5S,6R)-6-(1,3-benzodioxol-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) 3.62 3.31 -11.2 3 7 0 97 442.777 4 ↓

Analogs

33933494
33933494
33933495
33933495

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4S,5S,6S)-6-(1,3-benzodioxol-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) 3.62 2.52 -12.96 3 7 0 97 442.777 4 ↓

Analogs

33933494
33933494
33933495
33933495

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-4-hydroxy-4-(trifluoromethyl)hexahydropyrimi (4R,5S,6S)-6-(1,3-benzodioxol-5-…

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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) 3.62 2.04 -15.98 3 7 0 97 442.777 4 ↓

Analogs

1154087
1154087

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Popular Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrim (4S,5R,6S)-6-(1,3-benzodioxol-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) 2.99 0.71 -12.47 3 8 0 106 438.358 5 ↓

Analogs

1154087
1154087

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrim (4S,5S,6S)-6-(1,3-benzodioxol-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) 2.99 1.33 -14.64 3 8 0 106 438.358 5 ↓

Analogs

1154087
1154087

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)hexahydropyrim (4S,5S,6R)-6-(1,3-benzodioxol-5-…

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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) 2.99 1.42 -16.08 3 8 0 106 438.358 5 ↓

Parameters Provided:

ring.id = 147525
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 = 147525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147525&filter.purchasability=annotated

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