UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26147551
26147551
26147560
26147560
26147568
26147568

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Popular Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aS,4R,5R,6aS)-5-hydrox…

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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) 3.57 9.79 -53.27 2 4 -1 81 395.519 7 ↓
Lo Low (pH 4.5-6) 3.57 8.67 -15.55 3 4 0 78 396.527 7 ↓

Analogs

26147560
26147560
26147568
26147568
26147543
26147543

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aS,4R,5R,6aR)-5-hydrox…

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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) 3.57 9.76 -52.88 2 4 -1 81 395.519 7 ↓
Lo Low (pH 4.5-6) 3.57 8.64 -15.24 3 4 0 78 396.527 7 ↓

Analogs

26147568
26147568
26147543
26147543
26147551
26147551

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aR,4R,5R,6aS)-5-hydrox…

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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) 3.57 9.7 -52.14 2 4 -1 81 395.519 7 ↓
Lo Low (pH 4.5-6) 3.57 8.58 -14.77 3 4 0 78 396.527 7 ↓

Analogs

26147543
26147543
26147551
26147551

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[(3aR,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-3-indan-5-yl-prop-1-enyl]-3,3a,4,5,6,6a-hexahy (5E)-5-[(3aR,4R,5R,6aR)-5-hydrox…

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) 3.57 9.58 -52.5 2 4 -1 81 395.519 7 ↓
Lo Low (pH 4.5-6) 3.57 8.46 -14.63 3 4 0 78 396.527 7 ↓

Parameters Provided:

ring.id = 149245
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 = 149245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149245&filter.purchasability=annotated

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