UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48795013
48795013
48795015
48795015
48795017
48795017
48795019
48795019
19410901
19410901

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-pyrrolidin-2-yl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2S)-pyrrolidin-2-yl]-[(3R)-3-p…

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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) 0.66 5.96 -83.16 3 4 2 41 253.39 2 ↓
Hi High (pH 8-9.5) 0.66 4.83 -37.3 2 4 1 37 252.382 2 ↓

Analogs

48795013
48795013
48795015
48795015
48795017
48795017
48795019
48795019
19410901
19410901

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-pyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2S)-pyrrolidin-2-yl]-[(3S)-3-p…

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) 0.66 6.04 -98.89 3 4 2 41 253.39 2 ↓
Hi High (pH 8-9.5) 0.66 4.81 -37.17 2 4 1 37 252.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-pyrrolidin-2-yl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2R)-pyrrolidin-2-yl]-[(3R)-3-p…

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) 0.66 6.02 -98.71 3 4 2 41 253.39 2 ↓
Hi High (pH 8-9.5) 0.66 4.69 -36.33 2 4 1 37 252.382 2 ↓

Analogs

48795013
48795013
48795015
48795015
48795017
48795017
48795019
48795019
19410901
19410901

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-pyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2R)-pyrrolidin-2-yl]-[(3S)-3-p…

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) 0.66 5.96 -83.07 3 4 2 41 253.39 2 ↓
Hi High (pH 8-9.5) 0.66 4.71 -35.84 2 4 1 37 252.382 2 ↓

Analogs

20434387
20434387
20434388
20434388
36907014
36907014
36907015
36907015
36999126
36999126

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-y…

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) -0.25 2.62 -88.39 4 5 2 62 269.389 2 ↓
Hi High (pH 8-9.5) -0.25 1.43 -39.73 3 5 1 57 268.381 2 ↓

Analogs

20434387
20434387
20434388
20434388
36907014
36907014
36907015
36907015
36999126
36999126

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-y…

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) -0.25 2.59 -86.98 4 5 2 62 269.389 2 ↓
Hi High (pH 8-9.5) -0.25 1.41 -39.19 3 5 1 57 268.381 2 ↓

Analogs

20434387
20434387
20434388
20434388
36907014
36907014
36907015
36907015
36999126
36999126

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-y…

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) -0.25 2.62 -85.17 4 5 2 62 269.389 2 ↓
Hi High (pH 8-9.5) -0.25 1.23 -36.77 3 5 1 57 268.381 2 ↓

Analogs

20434387
20434387
20434388
20434388
36907014
36907014
36907015
36907015
36999126
36999126

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-y…

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) -0.25 2.64 -85.94 4 5 2 62 269.389 2 ↓
Hi High (pH 8-9.5) -0.25 1.25 -36.43 3 5 1 57 268.381 2 ↓

Parameters Provided:

ring.id = 579663
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 = 579663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579663&filter.purchasability=annotated

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