UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-cyano-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (2S)-2-cyano-N-[2-(cyclopropylam…

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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) 1.60 6.78 -19.81 1 5 0 73 285.347 6 ↓

Analogs

29347353
29347353
29347357
29347357

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Popular Name: (2R)-2-cyano-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (2R)-2-cyano-N-[2-(cyclopropylam…

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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) 1.60 6.65 -12.12 1 5 0 73 285.347 6 ↓

Analogs

36782109
36782109
36782752
36782752
36782753
36782753

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-phenyl-propanamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) 1.71 4.47 -8.74 2 4 0 58 246.31 6 ↓

Analogs

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(4-methoxyphenyl)propanamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) 1.77 3.77 -10.14 2 5 0 67 276.336 7 ↓

Analogs

37801618
37801618

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Popular Name: (2R)-2-amino-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (2R)-2-amino-N-[2-(cyclopropylam…

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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) 0.30 3.99 -43.75 4 5 1 77 276.36 6 ↓
Mid Mid (pH 6-8) 0.30 3.67 -14.55 3 5 0 75 275.352 6 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (2S)-2-amino-N-[2-(cyclopropylam…

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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) 0.30 3.98 -44.33 4 5 1 77 276.36 6 ↓
Mid Mid (pH 6-8) 0.30 3.68 -12.41 3 5 0 75 275.352 6 ↓

Analogs

37798150
37798150
37798151
37798151
37801324
37801324
37801325
37801325
37801624
37801624

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Popular Name: (3S)-3-amino-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (3S)-3-amino-N-[2-(cyclopropylam…

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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) -0.98 4.29 -44.96 4 5 1 77 276.36 6 ↓
Hi High (pH 8-9.5) -0.98 3.97 -13.12 3 5 0 75 275.352 6 ↓

Analogs

37798150
37798150
37798151
37798151
37801324
37801324
37801325
37801325
37801624
37801624

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Popular Name: (3R)-3-amino-N-[2-(cyclopropylamino)-2-oxo-ethyl]-N-methyl-3-phenyl-propanamide (3R)-3-amino-N-[2-(cyclopropylam…

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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) -0.98 4.29 -40.08 4 5 1 77 276.36 6 ↓
Hi High (pH 8-9.5) -0.98 3.92 -13.45 3 5 0 75 275.352 6 ↓

Analogs

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Popular Name: (3S)-3-acetamido-3-(4-bromophenyl)-N-[2-(cyclopropylamino)-2-oxo-ethyl]propanamide (3S)-3-acetamido-3-(4-bromopheny…

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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) 0.30 3.93 -16.07 3 6 0 87 382.258 7 ↓

Analogs

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Popular Name: (3R)-3-acetamido-3-(4-bromophenyl)-N-[2-(cyclopropylamino)-2-oxo-ethyl]propanamide (3R)-3-acetamido-3-(4-bromopheny…

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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) 0.30 3.92 -15.85 3 6 0 87 382.258 7 ↓

Analogs

36782752
36782752
36782753
36782753
25391671
25391671
6990585
6990585

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(p-tolyl)propanamide N-[2-(cyclopropylamino)-2-oxo-et…

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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 5.14 -8.74 2 4 0 58 260.337 6 ↓

Analogs

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Popular Name: (2S)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(4-fluorophenyl)-2-methyl-propanamide (2S)-N-[2-(cyclopropylamino)-2-o…

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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) 2.11 5 -8.96 2 4 0 58 278.327 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(4-fluorophenyl)-2-methyl-propanamide (2R)-N-[2-(cyclopropylamino)-2-o…

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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) 2.11 5 -8.94 2 4 0 58 278.327 6 ↓

Analogs

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Popular Name: (2S)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(3-fluorophenyl)-2-methyl-propanamide (2S)-N-[2-(cyclopropylamino)-2-o…

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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) 2.08 5 -9.03 2 4 0 58 278.327 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(3-fluorophenyl)-2-methyl-propanamide (2R)-N-[2-(cyclopropylamino)-2-o…

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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) 2.08 5 -9.28 2 4 0 58 278.327 6 ↓

Analogs

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Popular Name: 3-(3-chlorophenyl)-N-[2-(cyclopropylamino)-2-oxo-ethyl]propanamide 3-(3-chlorophenyl)-N-[2-(cyclopr…

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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) 2.37 4.98 -8.98 2 4 0 58 280.755 6 ↓

Analogs

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Popular Name: N-[2-(cyclopropylamino)-2-oxo-ethyl]-3-(2-hydroxyphenyl)propanamide N-[2-(cyclopropylamino)-2-oxo-et…

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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) 1.65 1.67 -10.96 3 5 0 78 262.309 6 ↓

Parameters Provided:

ring.id = 10787
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 = 10787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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