UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-amino-6-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one 5-amino-6-[methyl-[[(2S)-tetrahy…

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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) 0.97 4.07 -6.72 3 5 0 68 261.325 3 ↓

Analogs

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Popular Name: 5-amino-6-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one 5-amino-6-[methyl-[[(2R)-tetrahy…

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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) 0.97 3.69 -6.41 3 5 0 68 261.325 3 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-amino-6-[methyl-[[(2S)-te…

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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) -1.13 1.98 -43.34 4 5 1 69 262.333 3 ↓
Mid Mid (pH 6-8) -1.13 1.67 -8.54 3 5 0 68 261.325 3 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-amino-6-[methyl-[[(2R)-te…

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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) -1.13 1.92 -45.87 4 5 1 69 262.333 3 ↓
Mid Mid (pH 6-8) -1.13 1.61 -8.48 3 5 0 68 261.325 3 ↓

Analogs

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Popular Name: (3R)-3-(methylamino)-6-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-(methylamino)-6-[methyl-[…

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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) 1.12 3.72 -40.35 3 5 1 58 276.36 4 ↓
Mid Mid (pH 6-8) 1.12 2.39 -8.64 2 5 0 54 275.352 4 ↓

Analogs

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Popular Name: (3R)-3-(ethylamino)-6-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-(ethylamino)-6-[methyl-[[…

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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 4.55 -38.47 3 5 1 58 290.387 5 ↓
Hi High (pH 8-9.5) 1.50 3.3 -8.61 2 5 0 54 289.379 5 ↓

Analogs

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Popular Name: (3R)-3-hydroxy-6-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-hydroxy-6-[methyl-[[(2S)-…

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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) 0.57 1.39 -8.87 2 5 0 62 262.309 3 ↓

Analogs

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Popular Name: (3R)-3-hydroxy-6-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-hydroxy-6-[methyl-[[(2R)-…

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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) 0.57 1.33 -8.56 2 5 0 62 262.309 3 ↓

Analogs

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Popular Name: 5-amino-6-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one 5-amino-6-[ethyl-[[(2S)-tetrahyd…

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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 5 -6.47 3 5 0 68 275.352 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-6-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one 5-amino-6-[ethyl-[[(2R)-tetrahyd…

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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 4.63 -6.18 3 5 0 68 275.352 4 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-amino-6-[ethyl-[[(2S)-tet…

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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 2.92 -42.88 4 5 1 69 276.36 4 ↓
Mid Mid (pH 6-8) -0.75 2.61 -8.21 3 5 0 68 275.352 4 ↓

Analogs

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Popular Name: (3R)-3-amino-6-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]indolin-2-one (3R)-3-amino-6-[ethyl-[[(2R)-tet…

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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 2.85 -45.46 4 5 1 69 276.36 4 ↓
Mid Mid (pH 6-8) -0.75 2.53 -8.22 3 5 0 68 275.352 4 ↓

Analogs

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Popular Name: (3R)-6-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-(methylamino)indolin-2-one (3R)-6-[ethyl-[[(2S)-tetrahydrof…

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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 4.74 -37.43 3 5 1 58 290.387 5 ↓
Hi High (pH 8-9.5) 1.50 3.41 -8.36 2 5 0 54 289.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-(methylamino)indolin-2-one (3R)-6-[ethyl-[[(2R)-tetrahydrof…

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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 4.67 -39.9 3 5 1 58 290.387 5 ↓
Hi High (pH 8-9.5) 1.50 3.34 -8.47 2 5 0 54 289.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-hydroxy-indolin-2-one (3R)-6-[ethyl-[[(2S)-tetrahydrof…

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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) 0.95 2.33 -8.58 2 5 0 62 276.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-hydroxy-indolin-2-one (3R)-6-[ethyl-[[(2R)-tetrahydrof…

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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) 0.95 2.26 -8.29 2 5 0 62 276.336 4 ↓

Parameters Provided:

ring.id = 541565
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 = 541565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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