UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5Z)-5-[(4-dimethylaminophenyl)methylene]-4-thioxo-thiazolidin-2-one (5Z)-5-[(4-dimethylaminophenyl)m…

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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) 1.93 5.51 -9.15 1 3 0 36 264.375 2 ↓
Mid Mid (pH 6-8) 2.38 3.5 -45.83 0 3 -1 39 263.367 2 ↓

Analogs

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Popular Name: (5E)-5-[[5-(3-chlorophenyl)-2-furyl]methylene]-4-thioxo-thiazolidin-2-one (5E)-5-[[5-(3-chlorophenyl)-2-fu…

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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) 3.65 -1.74 -10.61 1 3 0 46 321.81 2 ↓

Analogs

16771369
16771369

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Popular Name: 5-[[5-(2-chlorophenyl)-2-furyl]methylene]-4-thioxo-thiazolidin-2-one 5-[[5-(2-chlorophenyl)-2-furyl]m…

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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) 3.63 7.8 -11.84 1 3 0 46 321.81 2 ↓
Hi High (pH 8-9.5) 4.09 5.89 -46.03 0 3 -1 49 320.802 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-4-thioxo-thiazolidin-2-one (5E)-5-[[5-(4-chlorophenyl)-2-fu…

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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) 3.68 -1.72 -11.3 1 3 0 46 321.81 2 ↓

Analogs

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Popular Name: 2-dimethylaminoethyl 2-dimethylaminoethyl

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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) 1.84 9.84 -41.78 1 6 1 62 381.499 8 ↓

Parameters Provided:

ring.id = 159838
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 = 159838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=159838&filter.purchasability=annotated

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