UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19945581
19945581
20201537
20201537
20521604
20521604

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Popular Name: (3S)-5-methyl-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-methyl-3-[[(3R)-2-oxoazep…

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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) 1.10 2.83 -9.09 3 5 0 70 273.336 2 ↓
Mid Mid (pH 6-8) 1.10 3.13 -36.91 4 5 1 75 274.344 2 ↓

Analogs

19945581
19945581
20201537
20201537
20521604
20521604

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-methyl-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-methyl-3-[[(3S)-2-oxoazep…

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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) 1.10 2.83 -13.76 3 5 0 70 273.336 2 ↓
Mid Mid (pH 6-8) 1.10 3.25 -42.02 4 5 1 75 274.344 2 ↓

Analogs

20122660
20122660
19960851
19960851

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Popular Name: (3R)-6-bromo-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3R)-6-bromo-3-[[(3R)-2-oxoazepa…

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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) 1.46 2.91 -12.45 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.46 3.2 -46.6 4 5 1 75 339.213 2 ↓

Analogs

20122660
20122660
19960851
19960851

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Popular Name: (3R)-6-bromo-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3R)-6-bromo-3-[[(3S)-2-oxoazepa…

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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) 1.46 2.89 -10.32 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.46 3.05 -41.14 4 5 1 75 339.213 2 ↓

Analogs

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Popular Name: (3S)-5-fluoro-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-fluoro-3-[[(3R)-2-oxoazep…

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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) 0.81 2.24 -9.56 3 5 0 70 277.299 2 ↓
Mid Mid (pH 6-8) 0.81 2.53 -39.53 4 5 1 75 278.307 2 ↓

Analogs

20201734
20201734
19963376
19963376
19901169
19901169
20208059
20208059

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-fluoro-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-fluoro-3-[[(3S)-2-oxoazep…

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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) 0.81 2.25 -13.47 3 5 0 70 277.299 2 ↓
Mid Mid (pH 6-8) 0.81 2.65 -43.57 4 5 1 75 278.307 2 ↓

Analogs

22218698
22218698
20199924
20199924
8047969
8047969

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Popular Name: (3S)-5-chloro-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-chloro-3-[[(3R)-2-oxoazep…

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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) 1.33 2.69 -9.06 3 5 0 70 293.754 2 ↓
Mid Mid (pH 6-8) 1.33 2.98 -38.83 4 5 1 75 294.762 2 ↓

Analogs

22218698
22218698
20199924
20199924
8047969
8047969

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-chloro-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-chloro-3-[[(3S)-2-oxoazep…

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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) 1.33 2.71 -13.08 3 5 0 70 293.754 2 ↓
Mid Mid (pH 6-8) 1.33 3.11 -42.89 4 5 1 75 294.762 2 ↓

Analogs

19945756
19945756

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Popular Name: (3S)-4-bromo-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-4-bromo-3-[[(3R)-2-oxoazepa…

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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) 1.43 2.8 -9.85 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.43 3.13 -31.97 4 5 1 75 339.213 2 ↓

Analogs

19945756
19945756

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Popular Name: (3S)-4-bromo-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-4-bromo-3-[[(3S)-2-oxoazepa…

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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) 1.43 2.82 -12.91 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.43 3.03 -33.46 4 5 1 75 339.213 2 ↓

Analogs

20122604
20122604

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Popular Name: (3S)-5-bromo-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-bromo-3-[[(3R)-2-oxoazepa…

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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) 1.46 2.78 -8.97 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.46 3.08 -38.9 4 5 1 75 339.213 2 ↓

Analogs

20122604
20122604

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-bromo-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3S)-5-bromo-3-[[(3S)-2-oxoazepa…

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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) 1.46 2.8 -12.95 3 5 0 70 338.205 2 ↓
Mid Mid (pH 6-8) 1.46 3.21 -42.8 4 5 1 75 339.213 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-fluoro-3-[[(3R)-2-oxoazepan-3-yl]amino]indolin-2-one (3R)-6-fluoro-3-[[(3R)-2-oxoazep…

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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) 0.81 2.36 -13 3 5 0 70 277.299 2 ↓
Mid Mid (pH 6-8) 0.81 2.65 -47.12 4 5 1 75 278.307 2 ↓

Analogs

20189293
20189293
20145794
20145794
20125885
20125885
20199886
20199886

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Popular Name: (3R)-6-fluoro-3-[[(3S)-2-oxoazepan-3-yl]amino]indolin-2-one (3R)-6-fluoro-3-[[(3S)-2-oxoazep…

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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) 0.81 2.35 -10.69 3 5 0 70 277.299 2 ↓
Mid Mid (pH 6-8) 0.81 2.51 -41.6 4 5 1 75 278.307 2 ↓

Parameters Provided:

ring.id = 129253
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 = 129253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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