UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-methyl-N-[(2S)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-1-methylsulfonyl-indoline-5-carbo (2S)-2-methyl-N-[(2S)-2-(4-methy…

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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) 3.57 9.58 -45.3 2 6 1 71 462.661 6 ↓
Hi High (pH 8-9.5) 3.57 7.96 -13.09 1 6 0 70 461.653 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-N-[(2R)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-1-methylsulfonyl-indoline-5-carbo (2S)-2-methyl-N-[(2R)-2-(4-methy…

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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) 3.57 9.6 -46.94 2 6 1 71 462.661 6 ↓
Hi High (pH 8-9.5) 3.57 7.25 -14.18 1 6 0 70 461.653 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[(2S)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-1-methylsulfonyl-indoline-5-carbo (2R)-2-methyl-N-[(2S)-2-(4-methy…

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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) 3.57 9.32 -45.44 2 6 1 71 462.661 6 ↓
Hi High (pH 8-9.5) 3.57 7.71 -13.09 1 6 0 70 461.653 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[(2R)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]-1-methylsulfonyl-indoline-5-carbo (2R)-2-methyl-N-[(2R)-2-(4-methy…

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) 3.57 9.34 -47.12 2 6 1 71 462.661 6 ↓
Hi High (pH 8-9.5) 3.57 7.71 -12.99 1 6 0 70 461.653 6 ↓

Analogs

36685203
36685203
36685204
36685204

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Popular Name: 1-acetyl-N-[(2S)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2S)-2-(4-methyl-1-p…

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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) 3.22 11.04 -50.01 2 5 1 54 412.579 5 ↓
Mid Mid (pH 6-8) 3.22 8.93 -14.2 1 5 0 53 411.571 5 ↓

Analogs

36685203
36685203
36685204
36685204

Draw Identity 99% 90% 80% 70%

Popular Name: 1-acetyl-N-[(2R)-2-(4-methyl-1-piperidyl)-2-(2-thienyl)ethyl]indoline-5-carboxamide 1-acetyl-N-[(2R)-2-(4-methyl-1-p…

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) 3.22 11.71 -43.8 2 5 1 54 412.579 5 ↓
Mid Mid (pH 6-8) 3.22 9.68 -13.09 1 5 0 53 411.571 5 ↓

Parameters Provided:

ring.id = 3356
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 = 3356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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