UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-(phenoxymethyl)thiazol-4-yl]aniline 2-[2-(phenoxymethyl)thiazol-4-yl…

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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) 3.36 6.81 -7.91 2 3 0 48 282.368 4 ↓

Analogs

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Popular Name: 4-[2-(phenoxymethyl)thiazol-4-yl]benzenesulfonamide 4-[2-(phenoxymethyl)thiazol-4-yl…

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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) 2.62 3.54 -15.56 2 5 0 82 346.433 5 ↓

Analogs

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Popular Name: 3-[2-(phenoxymethyl)thiazol-4-yl]benzonitrile 3-[2-(phenoxymethyl)thiazol-4-yl…

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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) 3.65 8.96 -12.81 0 3 0 46 292.363 4 ↓

Analogs

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Popular Name: [4-[2-(phenoxymethyl)thiazol-4-yl]phenyl]methanamine [4-[2-(phenoxymethyl)thiazol-4-y…

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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) 3.11 6.62 -51.34 3 3 1 50 297.403 5 ↓
Hi High (pH 8-9.5) 3.11 6.21 -9.51 2 3 0 48 296.395 5 ↓

Analogs

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Popular Name: [3-[2-(phenoxymethyl)thiazol-4-yl]phenyl]methanamine [3-[2-(phenoxymethyl)thiazol-4-y…

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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) 3.08 6.61 -45.89 3 3 1 50 297.403 5 ↓
Hi High (pH 8-9.5) 3.08 6.2 -8.89 2 3 0 48 296.395 5 ↓

Analogs

3937464
3937464
3937455
3937455
3937453
3937453
3937450
3937450

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Popular Name: 2-[4-[[4-(4-chlorophenyl)thiazol-2-yl]methoxy]-2-methyl-phenoxy]acetic 2-[4-[[4-(4-chlorophenyl)thiazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 4710 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 4710 0.29 Binding ≤ 10μM

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) 4.28 10.64 -50.7 0 5 -1 71 388.852 7 ↓

Parameters Provided:

ring.id = 126246
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 = 126246 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=126246&filter.purchasability=annotated

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