UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36541663
36541663
36541664
36541664
36541665
36541665
36541666
36541666
36541667
36541667

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Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimeth (1R,2R,3R,5S)-N-[(1S)-2-(tert-bu…

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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) 7.84 14.63 -11.16 1 4 0 49 487.128 6 ↓

Analogs

36541664
36541664
36541665
36541665
36541666
36541666
36541667
36541667
36541716
36541716

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(tert-butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimeth (1R,2R,3R,5S)-N-[(1R)-2-(tert-bu…

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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) 7.84 16.39 -12.29 1 4 0 49 487.128 6 ↓

Analogs

36541667
36541667
36541716
36541716
36541742
36541742
36541743
36541743
36541744
36541744

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-no (1R,2R,3R,5S)-N-[(1R)-2-(butylam…

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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) 8.09 15.56 -7.9 1 4 0 49 487.128 8 ↓

Analogs

36541716
36541716
36541742
36541742
36541743
36541743
36541744
36541744
36541745
36541745

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxo-ethyl]-N-(2-chlorophenyl)-2,6,6-trimethyl-no (1R,2R,3R,5S)-N-[(1S)-2-(butylam…

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) 8.09 15.12 -8.01 1 4 0 49 487.128 8 ↓

Parameters Provided:

ring.id = 98577
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 = 98577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98577&filter.purchasability=annotated

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