UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19963211
19963211
19945581
19945581
19918038
19918038

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Popular Name: (3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]indolin-2-one (3S)-3-[[4-(trifluoromethyl)cycl…

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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) 2.90 5.91 -42.3 3 3 1 46 299.316 3 ↓
Mid Mid (pH 6-8) 2.90 4.95 -7.3 2 3 0 41 298.308 3 ↓

Analogs

19963211
19963211
19945581
19945581
19946433
19946433

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Popular Name: (3S)-3-[[(1R,2S)-2-(trifluoromethyl)cyclohexyl]amino]indolin-2-one (3S)-3-[[(1R,2S)-2-(trifluoromet…

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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) 3.37 5.74 -5.78 2 3 0 41 298.308 3 ↓
Mid Mid (pH 6-8) 3.37 6.4 -31.52 3 3 1 46 299.316 3 ↓

Analogs

19963211
19963211
19945581
19945581
19946433
19946433

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S,2S)-2-(trifluoromethyl)cyclohexyl]amino]indolin-2-one (3S)-3-[[(1S,2S)-2-(trifluoromet…

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) 3.37 5.74 -9.71 2 3 0 41 298.308 3 ↓
Mid Mid (pH 6-8) 3.37 6.29 -37.31 3 3 1 46 299.316 3 ↓

Parameters Provided:

ring.id = 144542
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 = 144542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144542&filter.purchasability=annotated

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