UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15671954
15671954

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Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-3-(4-propylpiperazin-1-yl)isothiazole 5-(3,4-dimethylphenyl)-4-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) 3.49 8.1 -66.37 1 5 1 54 362.519 4 ↓
Mid Mid (pH 6-8) 3.49 5.77 -19.76 0 5 0 53 361.511 4 ↓

Analogs

58130713
58130713
58130725
58130725

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Popular Name: 5-(4-methoxyphenyl)-4-methyl-3-(4-methylpiperazin-1-yl)isothiazole 5-(4-methoxyphenyl)-4-methyl-3-(…

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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 2.71 -18.31 0 6 0 62 335.429 3 ↓

Analogs

58130748
58130748
58130759
58130759

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Popular Name: 5-(4-isopropylphenyl)-4-methyl-3-(4-methylpiperazin-1-yl)isothiazole 5-(4-isopropylphenyl)-4-methyl-3…

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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) 3.30 5.3 -17.99 0 5 0 53 347.484 3 ↓

Analogs

20901171
20901171

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Popular Name: 4-methyl-3-(4-methylpiperazin-1-yl)-5-phenyl-isothiazole 4-methyl-3-(4-methylpiperazin-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) 1.78 3.39 -17.89 0 5 0 53 305.403 2 ↓

Analogs

20901157
20901157

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Popular Name: 3-(4-ethylpiperazin-1-yl)-4-methyl-5-phenyl-isothiazole 3-(4-ethylpiperazin-1-yl)-4-meth…

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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) 2.16 6.45 -62.53 1 5 1 54 320.438 3 ↓
Mid Mid (pH 6-8) 2.16 4.19 -17.74 0 5 0 53 319.43 3 ↓

Parameters Provided:

ring.id = 82655
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 = 82655 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82655&filter.purchasability=annotated

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