UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[5-(2-m…

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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) 3.00 8.92 -10.76 0 3 0 33 320.845 3 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[5-(2-m…

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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) 3.00 9 -10.71 0 3 0 33 320.845 3 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]butan-1-one (2S)-2-bromo-1-[5-(2-methylthiaz…

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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) 3.25 9.1 -11.85 0 3 0 33 365.296 3 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]butan-1-one (2R)-2-bromo-1-[5-(2-methylthiaz…

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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) 3.25 9.1 -11.73 0 3 0 33 365.296 3 ↓

Analogs

1337736
1337736
1337737
1337737

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Popular Name: 1-[5-(2-dimethylamino-5-methyl-thiazol-4-yl)indolin-1-yl]ethanone 1-[5-(2-dimethylamino-5-methyl-t…

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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) 2.42 8.62 -12.36 0 4 0 36 301.415 2 ↓

Analogs

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Popular Name: 2-[methyl(propyl)amino]-1-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethanone 2-[methyl(propyl)amino]-1-[5-(2-…

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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) 2.56 9.73 -44.01 1 4 1 38 330.477 5 ↓
Hi High (pH 8-9.5) 2.56 7.47 -10.72 0 4 0 36 329.469 5 ↓

Analogs

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Popular Name: 2-(3-methoxypropyl)-4-[(2S)-2-methyl-1-methylsulfonyl-indolin-5-yl]thiazole 2-(3-methoxypropyl)-4-[(2S)-2-me…

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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) 2.48 6.11 -15.63 0 5 0 60 366.508 6 ↓

Parameters Provided:

ring.id = 146797
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 = 146797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146797&filter.purchasability=annotated

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