UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopentyl-N-methyl-pyrrolidin-3-amine (3S)-3-(aminomethyl)-1-benzyl-N-…

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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) 2.17 6 -30.19 3 3 1 34 288.459 5 ↓
Hi High (pH 8-9.5) 2.17 6.28 -34.57 3 3 1 34 288.459 5 ↓
Mid Mid (pH 6-8) 2.17 4.3 -44.63 3 3 1 34 288.459 5 ↓

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopentyl-N-methyl-pyrrolidin-3-amine (3R)-3-(aminomethyl)-1-benzyl-N-…

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) 2.17 5.4 -32.15 3 3 1 34 288.459 5 ↓
Hi High (pH 8-9.5) 2.17 6.51 -34.61 3 3 1 34 288.459 5 ↓
Mid Mid (pH 6-8) 2.17 5.79 -124.19 4 3 2 35 289.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-benzyl-3-(cyclopentylamino)pyrrolidin-3-yl]methanol [(3R)-1-benzyl-3-(cyclopentylami…

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) 2.48 5.35 -35.59 3 3 1 37 275.416 5 ↓
Lo Low (pH 4.5-6) 2.48 6.29 -111.17 4 3 2 41 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-benzyl-3-(cyclopentylamino)pyrrolidin-3-yl]methanol [(3S)-1-benzyl-3-(cyclopentylami…

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) 2.48 5.33 -38.78 3 3 1 37 275.416 5 ↓
Lo Low (pH 4.5-6) 2.48 6.32 -111.09 4 3 2 41 276.424 5 ↓

Parameters Provided:

ring.id = 139754
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 = 139754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139754&filter.purchasability=annotated

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