UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one 2-[1-(4-chlorophenyl)-3-methyl-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) 5.25 -0.22 -13.77 0 7 0 71 513.044 3 ↓

Analogs

4109322
4109322

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Popular Name: 3-ethyl-5-(5-methoxy-3-methyl-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)- 3-ethyl-5-(5-methoxy-3-methyl-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) 4.58 10.76 -17.08 0 7 0 71 478.599 3 ↓

Analogs

33908602
33908602
4255377
4255377

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Popular Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one 2-[1-(4-chlorophenyl)-3-methyl-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) 5.22 -0.23 -13.13 0 6 0 61 483.018 2 ↓

Analogs

33907824
33907824
33907828
33907828

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Popular Name: 3-ethyl-5-(3-methylbenzothiazol-2-ylidene)-2-[3-methyl-1-(3-nitrophenyl)-5-oxo-pyrazol-4-ylidene]-th 3-ethyl-5-(3-methylbenzothiazol-…

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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) 4.69 12.33 -16.14 0 9 0 108 493.57 3 ↓

Analogs

13136320
13136320
33907826
33907826
4109324
4109324

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Popular Name: 3-ethyl-5-(3-methylbenzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)-thiazolidin 3-ethyl-5-(3-methylbenzothiazol-…

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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) 4.54 -0.08 -15.36 0 6 0 61 448.573 2 ↓

Analogs

33907825
33907825

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Popular Name: ethyl {4-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl}acetate ethyl {4-[3-ethyl-5-(3-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) 4.98 13.5 -19.07 0 8 0 88 520.636 6 ↓

Parameters Provided:

ring.id = 4662
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 = 4662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4662&filter.purchasability=annotated

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