UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20614415
20614415

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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) 3.07 10.13 -18.71 0 6 0 68 409.28 5 ↓

Analogs

20614413
20614413

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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) 3.07 10.09 -21.14 0 6 0 68 409.28 5 ↓

Analogs

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Popular Name: 3-[(3R)-1-[(5S)-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]propanamide 3-[(3R)-1-[(5S)-3-(2,5-difluorop…

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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) 1.57 6.23 -25.66 2 6 0 85 365.38 5 ↓

Analogs

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Popular Name: 3-[(3R)-1-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]propanamide 3-[(3R)-1-[(5R)-3-(2,5-difluorop…

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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) 1.57 6.21 -26.73 2 6 0 85 365.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(5S)-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]propanamide 3-[(3S)-1-[(5S)-3-(2,5-difluorop…

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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) 1.57 6.25 -24.95 2 6 0 85 365.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(5R)-3-(2,5-difluorophenyl)-4,5-dihydroisoxazole-5-carbonyl]-3-piperidyl]propanamide 3-[(3S)-1-[(5R)-3-(2,5-difluorop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 6.22 -27.39 2 6 0 85 365.38 5 ↓

Parameters Provided:

ring.id = 65808
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 = 65808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65808&filter.purchasability=annotated

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