UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42393382
42393382
42393386
42393386

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Popular Name: (2S)-1-(5-amino-2-oxo-indolin-6-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(5-amino-2-oxo-indolin-6-…

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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) -0.10 3.34 -14.74 3 6 0 79 288.351 2 ↓

Analogs

42393382
42393382
42393386
42393386

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Popular Name: (2R)-1-(5-amino-2-oxo-indolin-6-yl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(5-amino-2-oxo-indolin-6-…

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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) -0.10 3.51 -14.67 3 6 0 79 288.351 2 ↓

Analogs

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Popular Name: 5-amino-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]indolin-2-one 5-amino-6-[(3R)-3-(dimethylamino…

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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) 0.75 4.45 -42.66 4 5 1 63 261.349 2 ↓
Hi High (pH 8-9.5) 0.75 2.05 -6.45 3 5 0 62 260.341 2 ↓
Lo Low (pH 4.5-6) 0.75 4.36 -110.76 5 5 2 64 262.357 2 ↓

Analogs

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Popular Name: 5-amino-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]indolin-2-one 5-amino-6-[(3S)-3-(dimethylamino…

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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) 0.75 4.46 -42.15 4 5 1 63 261.349 2 ↓
Hi High (pH 8-9.5) 0.75 2.07 -6.78 3 5 0 62 260.341 2 ↓
Lo Low (pH 4.5-6) 0.75 4.35 -108.81 5 5 2 64 262.357 2 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]indolin-2-one (3R)-3-amino-6-[(3R)-3-(dimethyl…

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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) -1.35 2.96 -92.37 5 5 2 64 262.357 2 ↓
Hi High (pH 8-9.5) -1.35 0.23 -6.87 3 5 0 62 260.341 2 ↓
Mid Mid (pH 6-8) -1.35 2.65 -45.65 4 5 1 63 261.349 2 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]indolin-2-one (3R)-3-amino-6-[(3S)-3-(dimethyl…

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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) -1.35 2.94 -91.94 5 5 2 64 262.357 2 ↓
Hi High (pH 8-9.5) -1.35 0.26 -6.89 3 5 0 62 260.341 2 ↓
Mid Mid (pH 6-8) -1.35 2.62 -45.37 4 5 1 63 261.349 2 ↓

Analogs

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Popular Name: (3R)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(methylamino)indolin-2-one (3R)-6-[(3S)-3-(dimethylamino)py…

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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) 0.90 4.78 -87.43 4 5 2 53 276.384 3 ↓
Hi High (pH 8-9.5) 0.90 1.04 -5.42 2 5 0 48 274.368 3 ↓
Mid Mid (pH 6-8) 0.90 3.43 -44.07 3 5 1 49 275.376 3 ↓

Analogs

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Popular Name: (3R)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(ethylamino)indolin-2-one (3R)-6-[(3S)-3-(dimethylamino)py…

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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) 1.27 5.61 -85.89 4 5 2 53 290.411 4 ↓
Hi High (pH 8-9.5) 1.27 1.96 -5.24 2 5 0 48 288.395 4 ↓
Mid Mid (pH 6-8) 1.27 4.36 -43.81 3 5 1 49 289.403 4 ↓

Analogs

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Popular Name: (3R)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-indolin-2-one (3R)-6-[(3R)-3-(dimethylamino)py…

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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) 0.34 2.37 -45.79 3 5 1 57 262.333 2 ↓
Hi High (pH 8-9.5) 0.34 -0.05 -6.98 2 5 0 56 261.325 2 ↓

Analogs

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Popular Name: (3R)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxy-indolin-2-one (3R)-6-[(3S)-3-(dimethylamino)py…

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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) 0.34 2.35 -45.62 3 5 1 57 262.333 2 ↓
Hi High (pH 8-9.5) 0.34 -0.02 -7.08 2 5 0 56 261.325 2 ↓

Analogs

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Popular Name: (3R)-6-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-3-hydroxy-indolin-2-one (3R)-6-[(3R)-3-(diethylamino)pyr…

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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 3.42 -43.72 3 5 1 57 290.387 4 ↓
Hi High (pH 8-9.5) 1.10 1.29 -6.58 2 5 0 56 289.379 4 ↓

Analogs

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Popular Name: (3R)-6-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-3-hydroxy-indolin-2-one (3R)-6-[(3S)-3-(diethylamino)pyr…

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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 3.39 -43.46 3 5 1 57 290.387 4 ↓
Hi High (pH 8-9.5) 1.10 1.32 -6.45 2 5 0 56 289.379 4 ↓

Analogs

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Popular Name: 5-amino-6-[(3R)-3-(diethylamino)pyrrolidin-1-yl]indolin-2-one 5-amino-6-[(3R)-3-(diethylamino)…

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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) 1.50 5.51 -40.62 4 5 1 63 289.403 4 ↓
Hi High (pH 8-9.5) 1.50 3.48 -6.24 3 5 0 62 288.395 4 ↓
Lo Low (pH 4.5-6) 1.50 5.38 -110.53 5 5 2 64 290.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-[(3S)-3-(diethylamino)pyrrolidin-1-yl]indolin-2-one 5-amino-6-[(3S)-3-(diethylamino)…

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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) 1.50 5.5 -40.11 4 5 1 63 289.403 4 ↓
Hi High (pH 8-9.5) 1.50 3.35 -6.49 3 5 0 62 288.395 4 ↓
Lo Low (pH 4.5-6) 1.50 5.36 -108.33 5 5 2 64 290.411 4 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[(3R)-3-(diethylamino)pyrrolidin-1-yl]indolin-2-one (3R)-3-amino-6-[(3R)-3-(diethyla…

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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) -0.60 4.01 -90.96 5 5 2 64 290.411 4 ↓
Hi High (pH 8-9.5) -0.60 1.56 -6.35 3 5 0 62 288.395 4 ↓
Mid Mid (pH 6-8) -0.60 3.71 -43.49 4 5 1 63 289.403 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-6-[(3S)-3-(diethylamino)pyrrolidin-1-yl]indolin-2-one (3R)-3-amino-6-[(3S)-3-(diethyla…

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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) -0.60 3.98 -90.54 5 5 2 64 290.411 4 ↓
Hi High (pH 8-9.5) -0.60 1.6 -6.26 3 5 0 62 288.395 4 ↓
Mid Mid (pH 6-8) -0.60 3.68 -43.26 4 5 1 63 289.403 4 ↓

Parameters Provided:

ring.id = 64366
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 = 64366 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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