UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4-methyl-4-piperidyl)methyl]-N-(3-thienylmethyl)cyclopropanamine N-[(4-methyl-4-piperidyl)methyl]…

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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) 2.15 7.93 -94.55 3 2 2 21 266.454 5 ↓
Hi High (pH 8-9.5) 2.15 6.35 -38.26 2 2 1 20 265.446 5 ↓

Analogs

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Popular Name: N-[(4-ethyl-4-piperidyl)methyl]-N-(3-thienylmethyl)cyclopropanamine N-[(4-ethyl-4-piperidyl)methyl]-…

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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) 2.48 8.92 -96.74 3 2 2 21 280.481 6 ↓
Hi High (pH 8-9.5) 2.48 7.11 -39.51 2 2 1 20 279.473 6 ↓

Analogs

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Popular Name: N-[(4-propyl-4-piperidyl)methyl]-N-(3-thienylmethyl)cyclopropanamine N-[(4-propyl-4-piperidyl)methyl]…

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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) 3.04 9.03 -98.22 3 2 2 21 294.508 7 ↓
Hi High (pH 8-9.5) 3.04 7.69 -38.49 2 2 1 20 293.5 7 ↓

Analogs

53659803
53659803
53660539
53660539
21949583
21949583

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Popular Name: N-(4-piperidylmethyl)-N-(3-thienylmethyl)cyclopropanamine N-(4-piperidylmethyl)-N-(3-thien…

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) 1.90 8.11 -96.27 3 2 2 21 252.427 5 ↓
Hi High (pH 8-9.5) 1.90 6.27 -37.14 2 2 1 20 251.419 5 ↓

Parameters Provided:

ring.id = 287848
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 = 287848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287848&filter.purchasability=annotated

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