UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(E)-[(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,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) 2.92 9.17 -15.79 2 7 0 101 493.648 6 ↓
Lo Low (pH 4.5-6) 2.92 9.63 -43.85 3 7 1 102 494.656 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.92 9.19 -15.89 2 7 0 101 493.648 6 ↓
Lo Low (pH 4.5-6) 2.92 9.65 -42.92 3 7 1 102 494.656 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E)-[(8R,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahyd 2-[(E)-[(8R,9R,10S,13S,14S,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) 2.92 8.95 -15.6 2 7 0 101 493.648 6 ↓
Lo Low (pH 4.5-6) 2.92 9.35 -43.61 3 7 1 102 494.656 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.92 9.22 -16.26 2 7 0 101 493.648 6 ↓
Lo Low (pH 4.5-6) 2.92 9.65 -43.11 3 7 1 102 494.656 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.54 9.67 -16.44 2 6 0 84 475.633 5 ↓
Lo Low (pH 4.5-6) 3.54 10.08 -43.24 3 6 1 85 476.641 5 ↓

Parameters Provided:

ring.id = 198776
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 = 198776 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198776&filter.purchasability=annotated

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