UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44679348
44679348
44679350
44679350
44679352
44679352
44679354
44679354
45650424
45650424

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Popular Name: (3R)-N,N-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidin-3-amine (3R)-N,N-dimethyl-1-[[(2S)-pyrro…

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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) 0.67 4.08 -82.29 3 3 2 24 199.342 3 ↓
Hi High (pH 8-9.5) 0.67 1.67 -32.04 2 3 1 23 198.334 3 ↓

Analogs

44679348
44679348
44679350
44679350
44679352
44679352
44679354
44679354
44679548
44679548

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[[(2S)-pyrro…

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) 0.67 4.09 -82.67 3 3 2 24 199.342 3 ↓
Hi High (pH 8-9.5) 0.67 1.71 -31.95 2 3 1 23 198.334 3 ↓

Analogs

44679348
44679348
44679350
44679350
44679352
44679352
44679354
44679354
45650424
45650424

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N,N-diethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[[(2S)-pyrrol…

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) 1.42 5.11 -81.66 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.42 3.02 -31.81 2 3 1 23 226.388 5 ↓

Analogs

44679348
44679348
44679350
44679350
44679352
44679352
44679354
44679354
45650424
45650424

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-diethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[[(2S)-pyrrol…

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) 1.42 4.62 -82.8 3 3 2 24 227.396 5 ↓
Hi High (pH 8-9.5) 1.42 2.49 -35.17 2 3 1 23 226.388 5 ↓

Parameters Provided:

ring.id = 238177
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 = 238177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=238177&filter.purchasability=annotated

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