UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-2-cyclohexylpyrrolidin-1-yl]-cyclopropyl-methanone [(2S)-2-cyclohexylpyrrolidin-1-y…

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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) 3.21 8.63 -8.34 0 2 0 20 221.344 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-cyclohexylpyrrolidin-1-yl]-cyclopropyl-methanone [(2R)-2-cyclohexylpyrrolidin-1-y…

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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) 3.21 8.7 -8.39 0 2 0 20 221.344 2 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-cyclohexylpyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S)-2-cyclohexylpyrr…

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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) 2.69 9.2 -58.29 0 4 -1 60 264.345 3 ↓
Lo Low (pH 4.5-6) 2.69 7.27 -14.63 1 4 0 58 265.353 3 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-cyclohexylpyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2R)-2-cyclohexylpyrr…

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) 2.69 9.74 -62.44 0 4 -1 60 264.345 3 ↓
Lo Low (pH 4.5-6) 2.69 7.45 -12.88 1 4 0 58 265.353 3 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2S)-2-cyclohexylpyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2S)-2-cyclohexylpyrr…

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) 2.69 9.26 -51.98 0 4 -1 60 264.345 3 ↓
Lo Low (pH 4.5-6) 2.69 7.27 -9.88 1 4 0 58 265.353 3 ↓

Analogs

39073211
39073211
42578399
42578399
42578402
42578402
42578405
42578405
37794514
37794514

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2R)-2-cyclohexylpyrrolidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2R)-2-cyclohexylpyrr…

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) 2.69 9.3 -51.27 0 4 -1 60 264.345 3 ↓
Lo Low (pH 4.5-6) 2.69 7.3 -9.74 1 4 0 58 265.353 3 ↓

Parameters Provided:

ring.id = 428607
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 = 428607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=428607&filter.purchasability=annotated

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