UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4140822
4140822

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Popular Name: methyl methyl

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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) 2.47 7.74 -13.06 1 6 0 81 356.403 4 ↓

Analogs

1207293
1207293

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Popular Name: (5Z)-5-[[1-(4-bromophenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]-3-methyl-thiazolidine-2,4-dione (5Z)-5-[[1-(4-bromophenyl)-2,5-d…

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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) 2.99 9.81 -8.07 0 4 0 44 391.29 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.73 10.76 -11.09 0 6 0 70 384.457 5 ↓

Analogs

1185922
1185922

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Popular Name: (5Z)-5-[[1-(4-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]thiazolidine-2,4-dione (5Z)-5-[[1-(4-methoxyphenyl)-2,5…

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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) 2.17 6.31 -9 1 5 0 64 328.393 3 ↓

Analogs

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Popular Name: 5-{[1-(4-butylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-3-(2-propynyl)-1,3-thiazolidine-2,4-dione 5-{[1-(4-butylphenyl)-2,5-dimeth…

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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) 4.20 3.95 -9.41 0 4 0 44 392.524 6 ↓

Analogs

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Popular Name: (5E)-5-[[1-(4-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]methylene]thiazolidine-2,4-quinone (5E)-5-[[1-(4-butylphenyl)-2,5-d…

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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) 3.98 0.66 -8.18 1 4 0 54 354.475 5 ↓

Parameters Provided:

ring.id = 145710
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 = 145710 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=145710&filter.purchasability=annotated

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