UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4256632
4256632
4256633
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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) 9.46 20.71 -4.71 0 2 0 26 518.826 9 ↓

Analogs

4256632
4256632
4256633
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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) 9.46 20.37 -4.78 0 2 0 26 518.826 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1S,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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) 9.46 20.77 -4.78 0 2 0 26 518.826 9 ↓

Analogs

39244430
39244430
4256632
4256632
4256633
4256633

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,8S,9R,10S,13S,14R,17S)-17-[(1S,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12 [(3S,8S,9R,10S,13S,14R,17S)-17-[…

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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) 9.46 20.81 -4.77 0 2 0 26 518.826 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe [(3R,8S,9R,10R,13S,14R)-10,13-di…

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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) 6.85 16.39 -5.47 0 8 0 118 468.55 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10R,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe [(3R,8S,9R,10R,13R,14R)-10,13-di…

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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) 6.85 16.46 -5.51 0 8 0 118 468.55 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe [(3R,8S,9R,10R,13S,14S)-10,13-di…

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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) 6.85 16.58 -5.58 0 8 0 118 468.55 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,8S,9R,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe [(3R,8S,9R,10R,13R,14S)-10,13-di…

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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) 6.85 16.32 -5.54 0 8 0 118 468.55 5 ↓

Parameters Provided:

ring.id = 146083
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 = 146083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146083&filter.purchasability=annotated

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