UCSF
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Analogs

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Popular Name: N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine N-[(4-ethyl-5-methyl-1,2,4-triaz…

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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) -0.05 5.75 -43.65 2 4 1 47 181.263 4 ↓
Hi High (pH 8-9.5) -0.05 4.46 -11.34 1 4 0 43 180.255 4 ↓

Analogs

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Popular Name: N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine N-[(5-methyl-4-propyl-1,2,4-tria…

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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) 0.46 6.51 -43.46 2 4 1 47 195.29 5 ↓
Hi High (pH 8-9.5) 0.46 5.21 -10.74 1 4 0 43 194.282 5 ↓

Analogs

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Popular Name: N-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine N-[(4-isopropyl-5-methyl-1,2,4-t…

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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) 0.32 5.95 -42.51 2 4 1 47 195.29 4 ↓
Hi High (pH 8-9.5) 0.32 4.67 -8.82 1 4 0 43 194.282 4 ↓

Parameters Provided:

ring.id = 591062
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 = 591062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=591062&filter.purchasability=annotated

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