UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26505526
26505526
26505532
26505532
26505536
26505536
26505539
26505539

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S,8R,9S,10S,13S,14S)-3-benzyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3S,5S,8R,9S,10S,13S,14S)-3-benz…

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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) 5.30 10.65 -6.19 1 2 0 37 380.572 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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) 5.92 13.15 -6.85 0 2 0 26 394.599 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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) 6.30 14.05 -6.94 0 2 0 26 408.626 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-10,13-dimethyl-3-propoxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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) 6.80 14.84 -6.8 0 2 0 26 422.653 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13S,14S)-3-benzyl-3-hexoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro- (3R,5S,8R,9S,10S,13S,14S)-3-benz…

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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) 8.31 17.19 -6.57 0 2 0 26 464.734 8 ↓

Parameters Provided:

ring.id = 150400
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 = 150400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=150400&filter.purchasability=annotated

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