UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22936253
22936253

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Popular Name: 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-[3-(4-propylpiperazin-1-yl)propyl]isothiazol-3-amine 5-(4-chlorophenyl)-4-methyl-1,1-…

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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) 3.40 6.66 -58.54 2 6 1 66 426.006 8 ↓
Hi High (pH 8-9.5) 3.40 4.35 -22.41 1 6 0 65 424.998 8 ↓
Mid Mid (pH 6-8) 3.40 6.66 -66.52 2 6 1 66 426.006 8 ↓

Analogs

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Popular Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-isothiazol-3-amine N-[3-(4-ethylpiperazin-1-yl)prop…

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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) 2.27 4.91 -55.47 2 7 1 75 407.56 8 ↓
Hi High (pH 8-9.5) 2.27 2.6 -21.11 1 7 0 74 406.552 8 ↓
Mid Mid (pH 6-8) 2.27 4.91 -63.7 2 7 1 75 407.56 8 ↓

Analogs

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Popular Name: 5-(4-isopropylphenyl)-4-methyl-1,1-dioxo-N-[3-(4-propylpiperazin-1-yl)propyl]isothiazol-3-amine 5-(4-isopropylphenyl)-4-methyl-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) 4.23 8.25 -55.6 2 6 1 66 433.642 9 ↓
Hi High (pH 8-9.5) 4.23 5.94 -20.35 1 6 0 65 432.634 9 ↓
Mid Mid (pH 6-8) 4.23 8.25 -63.2 2 6 1 66 433.642 9 ↓

Analogs

20465584
20465584

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Popular Name: 4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1,1-dioxo-5-phenyl-isothiazol-3-amine 4-methyl-N-[3-(4-methylpiperazin…

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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 4.91 -56.38 2 6 1 66 363.507 6 ↓
Hi High (pH 8-9.5) 1.84 2.44 -21.16 1 6 0 65 362.499 6 ↓
Mid Mid (pH 6-8) 1.84 4.77 -63.08 2 6 1 66 363.507 6 ↓

Parameters Provided:

ring.id = 82697
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 = 82697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82697&filter.purchasability=annotated

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