UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25544822
25544822
33730156
33730156
33730157
33730157
33775087
33775087
36370898
36370898

Draw Identity 99% 90% 80% 70%

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

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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) 6.89 2.85 -6.62 0 2 0 26 392.583 2 ↓

Analogs

33730156
33730156
33730157
33730157
33775087
33775087
36370898
36370898
36370899
36370899

Draw Identity 99% 90% 80% 70%

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

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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) 6.89 2.9 -7.51 0 2 0 26 392.583 2 ↓

Analogs

33730156
33730156
33730157
33730157
33775087
33775087
36370902
36370902
36370903
36370903

Draw Identity 99% 90% 80% 70%

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

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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) 6.89 2.84 -6.89 0 2 0 26 392.583 2 ↓

Analogs

33730156
33730156
33730157
33730157
33775087
33775087
36370902
36370902
36370903
36370903

Draw Identity 99% 90% 80% 70%

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

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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) 6.89 2.89 -6.4 0 2 0 26 392.583 2 ↓

Analogs

11990714
11990714
11990715
11990715
12719698
12719698
17118344
17118344
17118347
17118347

Draw Identity 99% 90% 80% 70%

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

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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) 7.28 2.73 -6.6 0 1 0 17 397.002 1 ↓

Analogs

11990715
11990715
12719698
12719698
17118344
17118344
17118347
17118347
17118349
17118349

Draw Identity 99% 90% 80% 70%

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

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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) 7.28 2.69 -6.8 0 1 0 17 397.002 1 ↓

Analogs

12719698
12719698
17118344
17118344
17118347
17118347
17118349
17118349
11990713
11990713

Draw Identity 99% 90% 80% 70%

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

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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) 7.28 2.75 -6.77 0 1 0 17 397.002 1 ↓

Analogs

36542295
36542295
36542296
36542296
36542297
36542297
4029929
4029929
4029930
4029930

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14R,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8R,9R,10S,13S,14R,16E)-10,13…

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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) 7.28 14.61 -6.22 0 1 0 17 376.584 1 ↓

Analogs

4029929
4029929
4029930
4029930
4029931
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9R,10S,13S,14S,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8R,9R,10S,13S,14S,16E)-10,13…

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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) 7.28 14.46 -5.95 0 1 0 17 376.584 1 ↓

Analogs

4029929
4029929
4029930
4029930
4029931
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14R,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8S,9R,10S,13S,14R,16E)-10,13…

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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) 7.28 14.76 -6.4 0 1 0 17 376.584 1 ↓

Analogs

4029929
4029929
4029930
4029930
4029931
4029931

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8S,9R,10S,13S,14S,16E)-10,13-dimethyl-16-(p-tolylmethylene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahy (5S,8S,9R,10S,13S,14S,16E)-10,13…

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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) 7.28 14.67 -5.77 0 1 0 17 376.584 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10R,13R,14R,16Z)-10,13-dimethyl-16-[(4-nitrophenyl)methylene]-2,3,4,5,6,7,8,9,11,12,14,15- (5S,8R,9S,10R,13R,14R,16Z)-10,13…

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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) 6.79 15.15 -10.1 0 4 0 63 407.554 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,8R,9S,10S,13R,14R,16Z)-10,13-dimethyl-16-[(4-nitrophenyl)methylene]-2,3,4,5,6,7,8,9,11,12,14,15- (5S,8R,9S,10S,13R,14R,16Z)-10,13…

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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) 6.79 14.97 -10.18 0 4 0 63 407.554 2 ↓

Parameters Provided:

ring.id = 66092
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 = 66092 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66092&filter.purchasability=annotated

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