UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-cyclopropyl-N-[(1S)-1-[2-(methanesulfonamido)phenyl]ethyl]butanamide (3S)-3-cyclopropyl-N-[(1S)-1-[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) 2.45 4.9 -46.33 1 5 -1 77 323.438 7 ↓
Mid Mid (pH 6-8) 2.45 4.81 -14 2 5 0 75 324.446 7 ↓

Analogs

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Popular Name: (3R)-3-cyclopropyl-N-[(1S)-1-[2-(methanesulfonamido)phenyl]ethyl]butanamide (3R)-3-cyclopropyl-N-[(1S)-1-[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) 2.45 4.89 -45.98 1 5 -1 77 323.438 7 ↓
Mid Mid (pH 6-8) 2.45 4.8 -13.85 2 5 0 75 324.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-cyclopropyl-N-[(1R)-1-[2-(methanesulfonamido)phenyl]ethyl]butanamide (3R)-3-cyclopropyl-N-[(1R)-1-[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) 2.45 4.87 -45.91 1 5 -1 77 323.438 7 ↓
Mid Mid (pH 6-8) 2.45 4.81 -14.54 2 5 0 75 324.446 7 ↓

Analogs

36737428
36737428
36737542
36737542
36737544
36737544
36737545
36737545

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Popular Name: (3S)-3-cyclopropyl-N-[(2-hydroxy-5-nitro-phenyl)methyl]butanamide (3S)-3-cyclopropyl-N-[(2-hydroxy…

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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) 2.58 5.01 -12.32 2 6 0 95 278.308 6 ↓
Mid Mid (pH 6-8) 2.58 5.77 -32.78 1 6 -1 98 277.3 6 ↓

Analogs

36737428
36737428
36737542
36737542
36737544
36737544
36737545
36737545

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-cyclopropyl-N-[(2-hydroxy-5-nitro-phenyl)methyl]butanamide (3R)-3-cyclopropyl-N-[(2-hydroxy…

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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) 2.58 5.01 -12.02 2 6 0 95 278.308 6 ↓
Mid Mid (pH 6-8) 2.58 5.77 -32.88 1 6 -1 98 277.3 6 ↓

Analogs

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Popular Name: (3S)-N-[(4-bromo-2-chloro-phenyl)methyl]-3-cyclopropyl-butanamide (3S)-N-[(4-bromo-2-chloro-phenyl…

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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) 4.12 8.17 -6.11 1 2 0 29 330.653 5 ↓

Analogs

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Popular Name: (3R)-N-[(4-bromo-2-chloro-phenyl)methyl]-3-cyclopropyl-butanamide (3R)-N-[(4-bromo-2-chloro-phenyl…

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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) 4.12 8.17 -5.85 1 2 0 29 330.653 5 ↓

Analogs

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Popular Name: 3-[[[(3S)-3-cyclopropylbutanoyl]-methyl-amino]methyl]benzamide 3-[[[(3S)-3-cyclopropylbutanoyl]…

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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) 1.74 6.03 -10.97 2 4 0 63 274.364 6 ↓

Analogs

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Popular Name: 3-[[[(3R)-3-cyclopropylbutanoyl]-methyl-amino]methyl]benzamide 3-[[[(3R)-3-cyclopropylbutanoyl]…

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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) 1.74 6.03 -10.85 2 4 0 63 274.364 6 ↓

Analogs

37810935
37810935
37810975
37810975
37810976
37810976
37830815
37830815
37831060
37831060

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Popular Name: (3S)-3-cyclopropyl-N-[(3-nitrophenyl)methyl]butanamide (3S)-3-cyclopropyl-N-[(3-nitroph…

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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) 2.64 7.86 -11.18 1 5 0 75 262.309 6 ↓

Analogs

37810935
37810935
37810965
37810965
37810966
37810966
37830815
37830815

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-cyclopropyl-N-[(3-nitrophenyl)methyl]butanamide (3R)-3-cyclopropyl-N-[(3-nitroph…

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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) 2.64 7.85 -10.88 1 5 0 75 262.309 6 ↓

Parameters Provided:

ring.id = 303009
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 = 303009 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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