UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25551701
25551701
25551704
25551704
25551711
25551711
36371624
36371624
36371625
36371625

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]ph (5S,8R,9S,10R,13S,14R)-10,13-dim…

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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) 5.26 8.06 -3.52 1 2 0 33 289.463 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]ph (5S,8R,9S,10S,13S,14R)-10,13-dim…

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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) 5.26 7.91 -3.52 1 2 0 33 289.463 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R,8R,9S,10R,13R,14R,17E)-17-acetoxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetra [(3R,5R,8R,9S,10R,13R,14R,17E)-1…

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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) 4.95 13.19 -15.24 0 5 0 65 389.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,5R,8R,9S,10R,13R,14R,17E)-17-acetoxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetra [(3S,5R,8R,9S,10R,13R,14R,17E)-1…

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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) 4.95 13.18 -14.71 0 5 0 65 389.536 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocy (3R,5S,8R,9S,10R,13R,14R)-3-hydr…

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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) 3.88 4.56 -5.95 2 3 0 53 305.462 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S,8R,9S,10S,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocy (3R,5S,8R,9S,10S,13R,14R)-3-hydr…

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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) 3.88 4.78 -5.33 2 3 0 53 305.462 0 ↓

Parameters Provided:

ring.id = 146097
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 = 146097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146097&filter.purchasability=annotated

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