UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(4-methylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3R)-3-(4-methylpyrazol-1-yl)-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) 2.23 5.79 -6.05 1 3 0 30 213.284 1 ↓

Analogs

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Popular Name: (3S)-3-(4-methylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3S)-3-(4-methylpyrazol-1-yl)-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) 2.23 5.8 -6.04 1 3 0 30 213.284 1 ↓

Analogs

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Popular Name: (3R)-3-(3,4,5-trimethylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3R)-3-(3,4,5-trimethylpyrazol-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) 2.67 7.01 -6.24 1 3 0 30 241.338 1 ↓
Lo Low (pH 4.5-6) 2.67 7.15 -26.82 2 3 1 31 242.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,4,5-trimethylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3S)-3-(3,4,5-trimethylpyrazol-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) 2.67 7.02 -6.23 1 3 0 30 241.338 1 ↓
Lo Low (pH 4.5-6) 2.67 7.15 -26.84 2 3 1 31 242.346 1 ↓

Analogs

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Popular Name: (3R)-3-(4-ethyl-3,5-dimethyl-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3R)-3-(4-ethyl-3,5-dimethyl-pyr…

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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) 3.14 7.76 -5.9 1 3 0 30 255.365 2 ↓
Lo Low (pH 4.5-6) 3.14 7.89 -26.97 2 3 1 31 256.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-ethyl-3,5-dimethyl-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3S)-3-(4-ethyl-3,5-dimethyl-pyr…

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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) 3.14 7.76 -5.9 1 3 0 30 255.365 2 ↓
Lo Low (pH 4.5-6) 3.14 7.89 -26.91 2 3 1 31 256.373 2 ↓

Analogs

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Popular Name: 3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline 3-(1H-pyrazol-1-yl)-1,2,3,4-tetr…

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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) 1.85 5.14 -6.24 1 3 0 30 199.257 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1H-pyrazol-1-yl)-1,2,3,4-tetrahydroquinoline 3-(1H-pyrazol-1-yl)-1,2,3,4-tetr…

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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) 1.85 5.12 -6.26 1 3 0 30 199.257 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,5-dimethylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3R)-3-(3,5-dimethylpyrazol-1-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) 2.29 6.42 -6.15 1 3 0 30 227.311 1 ↓
Lo Low (pH 4.5-6) 2.29 6.56 -27.68 2 3 1 31 228.319 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(3,5-dimethylpyrazol-1-yl)-1,2,3,4-tetrahydroquinoline (3S)-3-(3,5-dimethylpyrazol-1-yl…

Find On: PubMed — Wikipedia — Google

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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) 2.29 6.43 -6.15 1 3 0 30 227.311 1 ↓
Lo Low (pH 4.5-6) 2.29 6.55 -27.69 2 3 1 31 228.319 1 ↓

Parameters Provided:

ring.id = 566640
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 = 566640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=566640&filter.purchasability=annotated

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