UCSF
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Analogs

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Popular Name: 5-(2-tert-butylthiazol-4-yl)-1-methyl-indolin-2-one 5-(2-tert-butylthiazol-4-yl)-1-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) 3.37 8.27 -9.18 0 3 0 33 286.4 2 ↓

Analogs

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Popular Name: (3R)-5-(2-aminothiazol-4-yl)-3-ethyl-indolin-2-one (3R)-5-(2-aminothiazol-4-yl)-3-e…

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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) 1.96 4.29 -9.3 3 4 0 68 259.334 2 ↓
Hi High (pH 8-9.5) 1.96 4.36 -36.04 2 4 -1 66 258.326 2 ↓
Lo Low (pH 4.5-6) 1.96 4.66 -37.93 4 4 1 69 260.342 2 ↓

Analogs

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Popular Name: 5-(2-aminothiazol-4-yl)-3,3-dimethyl-indolin-2-one 5-(2-aminothiazol-4-yl)-3,3-dime…

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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) 2.27 4.03 -9.6 3 4 0 68 259.334 1 ↓
Mid Mid (pH 6-8) 2.27 4.09 -36.11 2 4 -1 66 258.326 1 ↓
Lo Low (pH 4.5-6) 2.27 4.4 -38.71 4 4 1 69 260.342 1 ↓

Analogs

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Popular Name: 5-(2-aminothiazol-4-yl)-3,3,7-trimethyl-indolin-2-one 5-(2-aminothiazol-4-yl)-3,3,7-tr…

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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) 2.64 4.71 -9.34 3 4 0 68 273.361 1 ↓
Mid Mid (pH 6-8) 2.64 4.77 -35.89 2 4 -1 66 272.353 1 ↓
Lo Low (pH 4.5-6) 2.64 5.09 -38.62 4 4 1 69 274.369 1 ↓

Parameters Provided:

ring.id = 34964
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 = 34964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=34964&filter.purchasability=annotated

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