UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S)-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-2-nitro-cyclopropanecarboxamide (1R,2S)-N-[(4-methoxy-3,5-dimeth…

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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) 1.48 7.23 -21.35 0 7 0 88 293.323 5 ↓
Mid Mid (pH 6-8) 1.48 8.58 -42.79 1 7 1 90 294.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-2-nitro-cyclopropanecarboxamide (1S,2S)-N-[(4-methoxy-3,5-dimeth…

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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) 1.48 6.22 -14.91 0 7 0 88 293.323 5 ↓
Mid Mid (pH 6-8) 1.48 7.54 -35.68 1 7 1 90 294.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-2-nitro-cyclopropanecarboxamide (1R,2R)-N-[(4-methoxy-3,5-dimeth…

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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) 1.48 6.19 -13.54 0 7 0 88 293.323 5 ↓
Mid Mid (pH 6-8) 1.48 7.53 -40 1 7 1 90 294.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-2-nitro-cyclopropanecarboxamide (1S,2R)-N-[(4-methoxy-3,5-dimeth…

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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) 1.48 7.26 -21.79 0 7 0 88 293.323 5 ↓
Mid Mid (pH 6-8) 1.48 8.59 -41.18 1 7 1 90 294.331 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[isopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[isopropyl(2-pyridylme…

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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) 0.91 7.93 -59.74 0 5 -1 73 261.301 5 ↓
Lo Low (pH 4.5-6) 0.91 5.69 -13.72 1 5 0 71 262.309 5 ↓
Lo Low (pH 4.5-6) 0.91 8.36 -63.23 1 5 0 75 262.309 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[isopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[isopropyl(2-pyridylme…

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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) 0.91 7.3 -47.9 0 5 -1 73 261.301 5 ↓
Lo Low (pH 4.5-6) 0.91 5.31 -9.63 1 5 0 71 262.309 5 ↓
Lo Low (pH 4.5-6) 0.91 8.03 -60.5 1 5 0 75 262.309 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[isopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[isopropyl(2-pyridylme…

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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) 0.91 7.37 -49.55 0 5 -1 73 261.301 5 ↓
Lo Low (pH 4.5-6) 0.91 5.37 -9.83 1 5 0 71 262.309 5 ↓
Lo Low (pH 4.5-6) 0.91 7.99 -52.22 1 5 0 75 262.309 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[isopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[isopropyl(2-pyridylme…

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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) 0.91 7.9 -59.12 0 5 -1 73 261.301 5 ↓
Lo Low (pH 4.5-6) 0.91 5.27 -12.17 1 5 0 71 262.309 5 ↓
Lo Low (pH 4.5-6) 0.91 8.34 -51.08 1 5 0 75 262.309 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777556
36777556

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[2-methoxyethyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[2-methoxyethyl(2-pyri…

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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) 0.23 6.15 -59.65 0 6 -1 83 277.3 7 ↓
Lo Low (pH 4.5-6) 0.23 5.15 -13.44 1 6 0 80 278.308 7 ↓
Lo Low (pH 4.5-6) 0.23 6.65 -64.84 1 6 0 84 278.308 7 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777556
36777556

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-methoxyethyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[2-methoxyethyl(2-pyri…

Find On: PubMed — Wikipedia — Google

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) 0.23 6.33 -51.82 0 6 -1 83 277.3 7 ↓
Lo Low (pH 4.5-6) 0.23 4.33 -9.79 1 6 0 80 278.308 7 ↓
Lo Low (pH 4.5-6) 0.23 6.81 -61.67 1 6 0 84 278.308 7 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777556
36777556

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-methoxyethyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[2-methoxyethyl(2-pyri…

Find On: PubMed — Wikipedia — Google

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) 0.23 6.3 -52.99 0 6 -1 83 277.3 7 ↓
Lo Low (pH 4.5-6) 0.23 4.3 -10.17 1 6 0 80 278.308 7 ↓
Lo Low (pH 4.5-6) 0.23 6.78 -67.8 1 6 0 84 278.308 7 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777556
36777556

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-methoxyethyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[2-methoxyethyl(2-pyri…

Find On: PubMed — Wikipedia — Google

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) 0.23 6.18 -53.67 0 6 -1 83 277.3 7 ↓
Lo Low (pH 4.5-6) 0.23 4.26 -12.84 1 6 0 80 278.308 7 ↓
Lo Low (pH 4.5-6) 0.23 6.68 -41.36 1 6 0 84 278.308 7 ↓

Parameters Provided:

ring.id = 398922
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 = 398922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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