UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402672
12402672
5050261
5050261
4593499
4593499

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Popular Name: N-[(3R)-4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-cyclohexyl-propanamid N-[(3R)-4-acetyl-1-cyclohexyl-5-…

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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) 5.02 2.85 -17.89 1 5 0 66 442.522 7 ↓

Analogs

5050261
5050261
4593499
4593499

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-4-acetyl-1-cyclohexyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-cyclohexyl-propanamid N-[(3S)-4-acetyl-1-cyclohexyl-5-…

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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) 5.02 2.72 -18.66 1 5 0 66 442.522 7 ↓

Analogs

12402674
12402674
12402653
12402653
12402654
12402654
12402655
12402655

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Popular Name: methyl methyl

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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) 5.34 11.03 -11.46 1 6 0 76 458.521 8 ↓

Analogs

12402653
12402653
12402654
12402654
12402655
12402655

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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) 5.34 2.75 -10.22 1 6 0 76 458.521 8 ↓

Parameters Provided:

ring.id = 101363
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 = 101363 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101363&filter.purchasability=annotated

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