UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-92359 LS-92359

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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) 1.71 4.59 -6.94 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 7 -40.08 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-92359 LS-92359

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) 1.71 4.52 -6.84 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 7.05 -39.6 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-92359 LS-92359

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) 1.71 4.43 -8.17 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.99 -40.81 4 9 1 127 510.648 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-92359 LS-92359

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) 1.71 4.35 -8.14 3 9 0 126 509.64 5 ↓
Lo Low (pH 4.5-6) 1.71 6.83 -40.19 4 9 1 127 510.648 5 ↓

Analogs

33882641
33882641

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Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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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) 1.38 3.4 -10.7 3 9 0 126 495.613 5 ↓
Lo Low (pH 4.5-6) 1.38 5.58 -44.97 4 9 1 127 496.621 5 ↓

Analogs

33882641
33882641

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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) 1.38 3.16 -8.67 3 9 0 126 495.613 5 ↓
Lo Low (pH 4.5-6) 1.38 5.35 -44.76 4 9 1 127 496.621 5 ↓

Parameters Provided:

ring.id = 513883
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 = 513883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513883&filter.purchasability=annotated

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