UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(4-ethylphenyl)methylene]-2-(4-methyl-1-piperidyl)-thiazol-4-one 5-[(4-ethylphenyl)methylene]-2-(…

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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) 4.33 -0.51 -13.82 0 3 0 33 314.454 3 ↓

Analogs

40113261
40113261
40113474
40113474
40113689
40113689
40113905
40113905
40114125
40114125

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Popular Name: 1-[(5Z)-5-(4-hydroxybenzylidene)-4-keto-2-thiazolin-2-yl]isonipecot-ethyl-ester 1-[(5Z)-5-(4-hydroxybenzylidene)…

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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) 2.79 6.22 -19.02 1 6 0 80 360.435 5 ↓
Lo Low (pH 4.5-6) 2.79 7.18 -36.46 2 6 1 81 361.443 5 ↓

Analogs

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Popular Name: (5Z)-5-(3-chlorobenzylidene)-2-(4-methylpiperidino)-2-thiazolin-4-one (5Z)-5-(3-chlorobenzylidene)-2-(…

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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) 4.06 -1.13 -13.59 0 3 0 33 320.845 2 ↓

Analogs

4550373
4550373
521107
521107

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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) 3.72 0.07 -16.1 0 5 0 59 358.463 5 ↓

Analogs

521107
521107

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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) 3.72 0.08 -16.15 0 5 0 59 358.463 5 ↓

Analogs

7701133
7701133

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Popular Name: 4-[(E)-[4-oxo-2-(1-piperidyl)thiazol-5-ylidene]methyl]benzonitrile 4-[(E)-[4-oxo-2-(1-piperidyl)thi…

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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) 2.92 8.28 -15.08 0 4 0 57 297.383 2 ↓

Parameters Provided:

ring.id = 1477
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 = 1477 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1477&filter.purchasability=annotated

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