UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38193752
38193752
22073425
22073425
35766544
35766544
35766546
35766546

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2S)-pyrrolidin-2-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) 1.92 6.49 -108.54 3 2 2 21 184.327 3 ↓
Mid Mid (pH 6-8) 1.92 5.36 -28.68 2 2 1 16 183.319 3 ↓

Analogs

38193752
38193752
22073425
22073425
35766544
35766544
35766546
35766546

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]cyclopentanamine N-methyl-N-[[(2R)-pyrrolidin-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) 1.92 6.21 -104.64 3 2 2 21 184.327 3 ↓
Mid Mid (pH 6-8) 1.92 4.87 -32.17 2 2 1 16 183.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]cyclopentanecarbonitrile (1S,2R)-2-[[(2R)-1-ethylpyrrolid…

Find On: PubMed — Wikipedia — Google

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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) 1.94 6.76 -28.62 2 3 1 40 222.356 4 ↓
Hi High (pH 8-9.5) 1.94 4.51 -5.34 1 3 0 39 221.348 4 ↓
Lo Low (pH 4.5-6) 1.94 7.86 -107.98 3 3 2 45 223.364 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]cyclopentanecarbonitrile (1S,2R)-2-[[(2S)-1-ethylpyrrolid…

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) 1.94 6.7 -28.66 2 3 1 40 222.356 4 ↓
Hi High (pH 8-9.5) 1.94 4.91 -5.01 1 3 0 39 221.348 4 ↓
Lo Low (pH 4.5-6) 1.94 7.87 -107.78 3 3 2 45 223.364 4 ↓

Parameters Provided:

ring.id = 144734
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 = 144734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144734&filter.purchasability=annotated

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