UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,5S,5aS,6R,12aS)-4-(dimethylamino)-9-ethynyl-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4 (4S,4aR,5S,5aS,6R,12aS)-4-(dimet…

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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) -1.95 1.67 -66.24 6 10 0 182 468.462 2 ↓
Hi High (pH 8-9.5) -1.95 -0.35 -28.58 5 10 0 181 467.454 2 ↓
Hi High (pH 8-9.5) -1.95 0.65 -92.11 4 10 0 184 466.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-9-ethynyl-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4 (4S,4aS,5S,5aS,6R,12aS)-4-(dimet…

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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) -1.95 4.8 -74.36 6 10 0 182 468.462 2 ↓
Hi High (pH 8-9.5) -1.95 4.22 -34.33 5 10 0 181 467.454 2 ↓
Hi High (pH 8-9.5) -1.95 5.21 -106.68 4 10 0 184 466.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-ethynyl-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4 (4S,4aR,5S,5aR,6R,12aS)-4-(dimet…

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) -1.95 3.01 -61.47 6 10 0 182 468.462 2 ↓
Hi High (pH 8-9.5) -1.95 1.26 -26.95 5 10 0 181 467.454 2 ↓
Hi High (pH 8-9.5) -1.95 2.26 -87.33 4 10 0 184 466.446 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aS,5S,5aR,6R,12aS)-4-(dimethylamino)-9-ethynyl-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4 (4S,4aS,5S,5aR,6R,12aS)-4-(dimet…

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) -1.95 3.77 -74.16 6 10 0 182 468.462 2 ↓
Hi High (pH 8-9.5) -1.95 2.72 -37.58 5 10 0 181 467.454 2 ↓
Hi High (pH 8-9.5) -1.36 5.38 -179.99 5 10 -2 191 466.446 2 ↓

Parameters Provided:

ring.id = 509419
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 = 509419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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