UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36718956
36718956
36718954
36718954
19575038
19575038

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Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-N2-cyclopropyl-N2-ethyl-2-methyl-butane-1,2-diamine (2S)-4-(1,3-benzodioxol-5-yl)-N2…

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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) 2.53 5.08 -48.94 3 4 1 49 291.415 7 ↓
Mid Mid (pH 6-8) 2.53 6.37 -34.39 3 4 1 49 291.415 7 ↓
Mid Mid (pH 6-8) 2.53 6.78 -124.76 4 4 2 51 292.423 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-N2-cyclopropyl-N2-ethyl-2-methyl-butane-1,2-diamine (2R)-4-(1,3-benzodioxol-5-yl)-N2…

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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) 2.53 4.96 -53.66 3 4 1 49 291.415 7 ↓
Mid Mid (pH 6-8) 2.53 6.12 -33.15 3 4 1 49 291.415 7 ↓
Mid Mid (pH 6-8) 2.53 6.61 -131.31 4 4 2 51 292.423 7 ↓

Analogs

36718956
36718956
36718954
36718954
19575038
19575038

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-N2-cyclopropyl-N2,2-dimethyl-butane-1,2-diamine (2R)-4-(1,3-benzodioxol-5-yl)-N2…

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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) 2.16 4.1 -50.67 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 2.16 5.7 -35.43 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 2.16 6.06 -131.78 4 4 2 51 278.396 6 ↓

Analogs

36718956
36718956
36718954
36718954
19575038
19575038

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-N2-cyclopropyl-N2,2-dimethyl-butane-1,2-diamine (2S)-4-(1,3-benzodioxol-5-yl)-N2…

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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) 2.16 4.31 -48.77 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 2.16 5.72 -33.82 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 2.16 6.14 -127.88 4 4 2 51 278.396 6 ↓

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butanoic (2R)-4-(1,3-benzodioxol-5-yl)-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) 0.38 6.69 -32.61 2 5 0 75 277.32 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butanoic (2S)-4-(1,3-benzodioxol-5-yl)-2-…

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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) 0.38 6.75 -37.48 2 5 0 75 277.32 6 ↓

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butanenitrile (2R)-4-(1,3-benzodioxol-5-yl)-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) 2.89 5.27 -9.72 1 4 0 54 258.321 5 ↓
Mid Mid (pH 6-8) 2.89 6.43 -49.07 2 4 1 59 259.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butanenitrile (2S)-4-(1,3-benzodioxol-5-yl)-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) 2.89 5.24 -9.62 1 4 0 54 258.321 5 ↓
Mid Mid (pH 6-8) 2.89 6.38 -50.75 2 4 1 59 259.329 5 ↓

Analogs

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butan-1-ol (2R)-4-(1,3-benzodioxol-5-yl)-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) 2.48 3.64 -37.64 3 4 1 55 264.345 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-2-methyl-butan-1-ol (2S)-4-(1,3-benzodioxol-5-yl)-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) 2.48 3.68 -38.1 3 4 1 55 264.345 6 ↓

Parameters Provided:

ring.id = 137926
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 = 137926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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