UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[3-[4-(chloromethyl)thiazol-2-yl]phenyl]methyl]-N-ethyl-cyclopropanamine N-[[3-[4-(chloromethyl)thiazol-2…

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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) 4.12 10.59 -38.34 1 2 1 17 307.87 6 ↓

Analogs

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Popular Name: N-[[5-[4-(chloromethyl)thiazol-2-yl]-2-fluoro-phenyl]methyl]-N-ethyl-cyclopropanamine N-[[5-[4-(chloromethyl)thiazol-2…

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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) 4.24 10.39 -34.39 1 2 1 17 325.86 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[4-(chloromethyl)thiazol-2-yl]phenyl]methyl]-N-methyl-cyclopropanamine N-[[3-[4-(chloromethyl)thiazol-2…

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) 3.75 9.92 -39.25 1 2 1 17 293.843 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[4-(chloromethyl)thiazol-2-yl]-2-fluoro-phenyl]methyl]-N-methyl-cyclopropanamine N-[[5-[4-(chloromethyl)thiazol-2…

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) 3.86 10.04 -36.15 1 2 1 17 311.833 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[4-(chloromethyl)thiazol-2-yl]phenyl]methyl]-N-propyl-cyclopropanamine N-[[3-[4-(chloromethyl)thiazol-2…

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) 4.63 11.33 -38.82 1 2 1 17 321.897 7 ↓

Parameters Provided:

ring.id = 138158
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 = 138158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138158&filter.purchasability=annotated

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