UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37823877
37823877
37823878
37823878
37823879
37823879
37823880
37823880
42797193
42797193

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-piperidyl]-[(2S)-2-(4-pyridyl)pyrrolidin-1-yl]methanone [(2S)-2-piperidyl]-[(2S)-2-(4-py…

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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) 1.04 6.05 -40.1 2 4 1 50 260.361 2 ↓
Hi High (pH 8-9.5) 1.04 4.91 -11.08 1 4 0 45 259.353 2 ↓
Lo Low (pH 4.5-6) 1.04 6.51 -83.01 3 4 2 51 261.369 2 ↓

Analogs

42797193
42797193
42797197
42797197

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-piperidyl]-[(2R)-2-(4-pyridyl)pyrrolidin-1-yl]methanone [(2S)-2-piperidyl]-[(2R)-2-(4-py…

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) 1.04 6.12 -40.87 2 4 1 50 260.361 2 ↓
Hi High (pH 8-9.5) 1.04 4.89 -10.83 1 4 0 45 259.353 2 ↓
Lo Low (pH 4.5-6) 1.04 6.58 -85.64 3 4 2 51 261.369 2 ↓

Analogs

37823877
37823877
37823878
37823878
37823879
37823879
37823880
37823880
42797193
42797193

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-[(2S)-2-(4-pyridyl)pyrrolidin-1-yl]methanone [(2R)-2-piperidyl]-[(2S)-2-(4-py…

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) 1.04 6.11 -40.7 2 4 1 50 260.361 2 ↓
Hi High (pH 8-9.5) 1.04 4.85 -10.27 1 4 0 45 259.353 2 ↓
Lo Low (pH 4.5-6) 1.04 6.57 -87.4 3 4 2 51 261.369 2 ↓

Analogs

37823877
37823877
37823878
37823878
37823879
37823879
37823880
37823880
42797193
42797193

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-piperidyl]-[(2R)-2-(4-pyridyl)pyrrolidin-1-yl]methanone [(2R)-2-piperidyl]-[(2R)-2-(4-py…

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) 1.04 6.06 -40.05 2 4 1 50 260.361 2 ↓
Hi High (pH 8-9.5) 1.04 4.86 -10.25 1 4 0 45 259.353 2 ↓
Lo Low (pH 4.5-6) 1.04 6.52 -83.02 3 4 2 51 261.369 2 ↓

Parameters Provided:

ring.id = 65848
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 = 65848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65848&filter.purchasability=annotated

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