UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10R,13R,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[ (8R,9R,10R,13R,14S,17S)-17-benzo…

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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) 5.67 14.81 -55.76 0 3 -1 57 403.542 3 ↓
Lo Low (pH 4.5-6) 5.67 12.81 -10.27 1 3 0 54 404.55 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[ (8R,9R,10R,13S,14S,17S)-17-benzo…

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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) 5.67 14.76 -55.19 0 3 -1 57 403.542 3 ↓
Lo Low (pH 4.5-6) 5.67 12.77 -10.51 1 3 0 54 404.55 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13R,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[ (8R,9S,10R,13R,14S,17S)-17-benzo…

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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) 5.67 14.64 -57.57 0 3 -1 57 403.542 3 ↓
Lo Low (pH 4.5-6) 5.67 12.63 -9.17 1 3 0 54 404.55 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[ (8R,9S,10R,13S,14S,17S)-17-benzo…

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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) 5.67 14.65 -55.77 0 3 -1 57 403.542 3 ↓
Lo Low (pH 4.5-6) 5.67 12.64 -10.81 1 3 0 54 404.55 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10R,13R,14S,17S)-17-(4-methoxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H- (8R,9R,10R,13R,14S,17S)-17-(4-me…

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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) 5.73 14.13 -56.22 0 4 -1 66 433.568 4 ↓
Lo Low (pH 4.5-6) 5.73 12.13 -10.67 1 4 0 64 434.576 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R,10R,13S,14S,17S)-17-(4-methoxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H- (8R,9R,10R,13S,14S,17S)-17-(4-me…

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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) 5.73 14.07 -55.83 0 4 -1 66 433.568 4 ↓
Lo Low (pH 4.5-6) 5.73 12.07 -10.84 1 4 0 64 434.576 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13R,14S,17S)-17-(4-methoxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H- (8R,9S,10R,13R,14S,17S)-17-(4-me…

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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) 5.73 13.95 -57.74 0 4 -1 66 433.568 4 ↓
Lo Low (pH 4.5-6) 5.73 11.96 -9.57 1 4 0 64 434.576 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S,10R,13S,14S,17S)-17-(4-methoxybenzoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H- (8R,9S,10R,13S,14S,17S)-17-(4-me…

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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) 5.73 13.94 -56.27 0 4 -1 66 433.568 4 ↓
Lo Low (pH 4.5-6) 5.73 11.96 -11.07 1 4 0 64 434.576 4 ↓

Parameters Provided:

ring.id = 590172
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 = 590172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590172&filter.purchasability=annotated

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