UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42313292
42313292
42313294
42313294
20217823
20217823
35738390
35738390
35738391
35738391

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Popular Name: (2S)-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]pyrrolidine-2-carboxamide (2S)-N-methyl-N-[2-[methyl-(1-me…

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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) 0.29 4.7 -80.17 3 5 2 45 284.448 5 ↓
Lo Low (pH 4.5-6) 0.29 6.97 -161.72 4 5 3 46 285.456 5 ↓
Lo Low (pH 4.5-6) 0.29 4.59 -87.62 3 5 2 45 284.448 5 ↓

Analogs

42313292
42313292
42313294
42313294
20217823
20217823
35738390
35738390
35738391
35738391

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]pyrrolidine-2-carboxamide (2R)-N-methyl-N-[2-[methyl-(1-me…

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) 0.29 4.66 -80.45 3 5 2 45 284.448 5 ↓
Lo Low (pH 4.5-6) 0.29 6.96 -163.27 4 5 3 46 285.456 5 ↓
Lo Low (pH 4.5-6) 0.29 4.57 -88.11 3 5 2 45 284.448 5 ↓

Analogs

36999126
36999126
36999125
36999125
36999124
36999124
36999123
36999123
35609614
35609614

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Popular Name: (2S,4S)-4-hydroxy-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-methyl-N-[2-…

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) -0.63 1.14 -82.43 4 6 2 65 300.447 5 ↓
Lo Low (pH 4.5-6) -0.63 3.58 -164.82 5 6 3 66 301.455 5 ↓
Lo Low (pH 4.5-6) -0.63 1.19 -91.12 4 6 2 65 300.447 5 ↓

Analogs

36999126
36999126
36999125
36999125
36999124
36999124
36999123
36999123
35609614
35609614

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-methyl-N-[2-…

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) -0.63 1.38 -83.26 4 6 2 65 300.447 5 ↓
Lo Low (pH 4.5-6) -0.63 3.68 -167.1 5 6 3 66 301.455 5 ↓
Lo Low (pH 4.5-6) -0.63 1.28 -91.4 4 6 2 65 300.447 5 ↓

Parameters Provided:

ring.id = 579574
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 = 579574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579574&filter.purchasability=annotated

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