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Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1R)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1R…

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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) 3.42 12.53 -12.35 0 8 0 90 467.595 4 ↓

Analogs

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Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1R)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1R…

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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) 3.42 12.74 -15.5 0 8 0 90 467.595 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1S)-1-methyl-2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1S…

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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) 3.42 12.56 -12.36 0 8 0 90 467.595 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-[(1S)-1-methyl-2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimi 7-tert-butyl-1,3-dimethyl-5-[(1S…

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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) 3.42 12.54 -12.45 0 8 0 90 467.595 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-5-[(1R)-2-indolin-1-yl-1-methyl-2-oxo-ethyl]sulfanyl-1,3-dimethyl-pyrimido[5,6-e]pyrimi 7-tert-butyl-5-[(1R)-2-indolin-1…

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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) 3.09 12.18 -15.6 0 8 0 90 453.568 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-5-[(1S)-2-indolin-1-yl-1-methyl-2-oxo-ethyl]sulfanyl-1,3-dimethyl-pyrimido[5,6-e]pyrimi 7-tert-butyl-5-[(1S)-2-indolin-1…

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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) 3.09 12.18 -15.61 0 8 0 90 453.568 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-[2-[(2R)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimido[5,6-e]pyrim 7-tert-butyl-1,3-dimethyl-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) 3.06 11.93 -12.14 0 8 0 90 453.568 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-tert-butyl-1,3-dimethyl-5-[2-[(2S)-2-methylindolin-1-yl]-2-oxo-ethyl]sulfanyl-pyrimido[5,6-e]pyrim 7-tert-butyl-1,3-dimethyl-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) 3.06 11.94 -12.18 0 8 0 90 453.568 4 ↓

Parameters Provided:

ring.id = 107958
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 = 107958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=107958&filter.purchasability=annotated

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