UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethyl-quinoline 1-[(3,4-difluorophenyl)methyl]-6…

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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) 5.33 11.6 -9.51 0 2 0 12 343.417 4 ↓
Lo Low (pH 4.5-6) 5.33 11.75 -35.85 1 2 1 14 344.425 4 ↓

Analogs

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Popular Name: [1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethyl-6-quinolyl] [1-[(3,4-difluorophenyl)methyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 79 0.38 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 25 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 79 0.38 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 25 0.41 Functional ≤ 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) 4.45 12.63 -13.82 0 3 0 30 357.4 4 ↓

Analogs

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Popular Name: [1-[(2-methoxyphenyl)methyl]-2,2,4-trimethyl-6-quinolyl] [1-[(2-methoxyphenyl)methyl]-2,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 41 0.40 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 11 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 41 0.40 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 11 0.43 Functional ≤ 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) 4.20 11.89 -10.61 0 4 0 39 351.446 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,4-difluorophenyl)methyl]-2,2,4-trimethyl-quinolin-6-ol 1-[(3,4-difluorophenyl)methyl]-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 68 0.44 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 51 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 68 0.44 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 51 0.44 Functional ≤ 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) 4.42 8.52 -9.83 1 2 0 23 315.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-methoxyphenyl)methyl]-2,2,4-trimethyl-quinolin-6-ol 1-[(2-methoxyphenyl)methyl]-2,2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 45 0.45 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 14 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 45 0.45 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 14 0.48 Functional ≤ 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) 4.17 7.81 -6.59 1 3 0 33 309.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-benzyl-6-ethoxy-2,2,4-trimethyl-quinoline 1-benzyl-6-ethoxy-2,2,4-trimethy…

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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) 5.08 11.49 -5.8 0 2 0 12 307.437 4 ↓
Lo Low (pH 4.5-6) 5.08 11.69 -28.91 1 2 1 14 308.445 4 ↓

Parameters Provided:

ring.id = 285351
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 = 285351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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