UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (NZ)-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(2-thienyl)quinoline-4-carboxamide (NZ)-N-(3-ethyl-4-methoxy-1,3-be…

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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) 6.68 12.17 -14.14 0 5 0 56 445.569 4 ↓

Analogs

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Popular Name: (NZ)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-thienyl)quinoline-4-carboxamide (NZ)-N-(4-ethoxy-3-ethyl-1,3-ben…

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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) 7.05 13.09 -13.8 0 5 0 56 459.596 5 ↓

Analogs

12032872
12032872

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Popular Name: (NZ)-N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxa (NZ)-N-[4,6-difluoro-3-(2-methox…

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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) 6.51 11.18 -10.49 0 5 0 56 481.549 5 ↓

Analogs

12032869
12032869

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Popular Name: (NZ)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-2-(2-thienyl)quinoline-4-carboxam (NZ)-N-[3-(2-ethoxyethyl)-4,6-di…

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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) 6.88 12.15 -10.48 0 5 0 56 495.576 6 ↓

Analogs

33775261
33775261
33784309
33784309
34876622
34876622
34878288
34878288
39716179
39716179

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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) 6.39 12.41 -14.17 0 6 0 74 495.532 5 ↓

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) 6.76 13.33 -13.89 0 6 0 74 509.559 6 ↓

Analogs

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Popular Name: (NZ)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-thienyl)quinoline-4-carboxamide (NZ)-N-(4-chloro-3-methyl-1,3-be…

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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) 6.92 11.55 -12.84 0 4 0 47 435.961 2 ↓

Parameters Provided:

ring.id = 81593
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 = 81593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=81593&filter.purchasability=annotated

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