UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(aminomethyl)-1-isopropyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]piperidin-4-amine 4-(aminomethyl)-1-isopropyl-N-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) 1.19 4.31 -101.93 4 4 2 45 285.476 5 ↓
Hi High (pH 8-9.5) 1.19 3.97 -31.18 3 4 1 43 284.468 5 ↓
Hi High (pH 8-9.5) 1.19 3.75 -29.62 3 4 1 43 284.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-1-isopropyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]piperidin-4-amine 4-(aminomethyl)-1-isopropyl-N-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) 1.19 4.69 -104.26 4 4 2 45 285.476 5 ↓
Hi High (pH 8-9.5) 1.19 4.48 -33 3 4 1 43 284.468 5 ↓
Hi High (pH 8-9.5) 1.19 3.75 -27.3 3 4 1 43 284.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-1-ethyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]piperidin-4-amine 4-(aminomethyl)-1-ethyl-N-methyl…

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) 0.89 4.18 -106.73 4 4 2 45 271.449 5 ↓
Hi High (pH 8-9.5) 0.89 3.86 -31.75 3 4 1 43 270.441 5 ↓
Hi High (pH 8-9.5) 0.89 3.39 -27.12 3 4 1 43 270.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(aminomethyl)-1-ethyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]piperidin-4-amine 4-(aminomethyl)-1-ethyl-N-methyl…

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) 0.89 4.14 -104.77 4 4 2 45 271.449 5 ↓
Hi High (pH 8-9.5) 0.89 3.79 -32.62 3 4 1 43 270.441 5 ↓
Hi High (pH 8-9.5) 0.89 3.5 -29.59 3 4 1 43 270.441 5 ↓

Parameters Provided:

ring.id = 541573
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 = 541573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541573&filter.purchasability=annotated

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