UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8917713
8917713
8917714
8917714
8917715
8917715
8917716
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14R,17R)-…

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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) 4.93 13.1 -17.7 1 5 0 68 482.69 6 ↓

Analogs

8917713
8917713
8917714
8917714
8917715
8917715
8917716
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14R,17S)-…

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) 4.93 12.98 -15.03 1 5 0 68 482.69 6 ↓

Analogs

8917713
8917713
8917714
8917714
8917715
8917715
8917716
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14S,17R)-…

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) 4.93 13.44 -16.27 1 5 0 68 482.69 6 ↓

Analogs

8917713
8917713
8917714
8917714
8917715
8917715
8917716
8917716

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocy 2-[(Z)-[(8S,9R,10R,13S,14S,17S)-…

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) 4.93 13.43 -15.59 1 5 0 68 482.69 6 ↓

Parameters Provided:

ring.id = 194925
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 = 194925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194925&filter.purchasability=annotated

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