UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,8S,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-2-[4-(3-pyridyl)phenyl]-1,2,6,7,8,9,1 (2S,8S,9R,10S,13S,14S,17S)-17-hy…

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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) 6.57 13.87 -12.6 1 3 0 50 465.637 2 ↓
Lo Low (pH 4.5-6) 6.57 14.33 -40.53 2 3 1 51 466.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,8S,9R,10S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-1-ynyl-2-[4-(3-pyridyl)phenyl]-1,2,6,7,8,9,1 (2S,8S,9R,10S,13S,14S,17R)-17-hy…

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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) 6.57 13.84 -12.45 1 3 0 50 465.637 2 ↓
Lo Low (pH 4.5-6) 6.57 14.3 -40.42 2 3 1 51 466.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,8S,9R,10S,13S,14R,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-2-[4-(3-pyridyl)phenyl]-1,2,6,7,8,9,1 (2S,8S,9R,10S,13S,14R,17S)-17-hy…

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) 6.57 13.45 -11.26 1 3 0 50 465.637 2 ↓
Lo Low (pH 4.5-6) 6.57 13.91 -39.59 2 3 1 51 466.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,8S,9R,10S,13S,14R,17R)-17-hydroxy-13-methyl-17-prop-1-ynyl-2-[4-(3-pyridyl)phenyl]-1,2,6,7,8,9,1 (2S,8S,9R,10S,13S,14R,17R)-17-hy…

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) 6.57 14.61 -11.61 1 3 0 50 465.637 2 ↓
Lo Low (pH 4.5-6) 6.57 15.07 -39.58 2 3 1 51 466.645 2 ↓

Parameters Provided:

ring.id = 197708
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 = 197708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197708&filter.purchasability=annotated

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