UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42447879
42447879

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Popular Name: (2R)-2-[3-furylmethyl(methyl)amino]cycloheptanone (2R)-2-[3-furylmethyl(methyl)ami…

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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) 1.76 7.17 -35.53 1 3 1 35 222.308 3 ↓
Mid Mid (pH 6-8) 1.76 4.96 -6.87 0 3 0 33 221.3 3 ↓

Analogs

42447877
42447877

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Popular Name: (2S)-2-[3-furylmethyl(methyl)amino]cycloheptanone (2S)-2-[3-furylmethyl(methyl)ami…

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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) 1.76 7.2 -37.13 1 3 1 35 222.308 3 ↓
Mid Mid (pH 6-8) 1.76 5 -8.11 0 3 0 33 221.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[methyl-[(2-methyl-3-furyl)methyl]amino]cycloheptanone (2R)-2-[methyl-[(2-methyl-3-fury…

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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) 1.98 8.05 -36.96 1 3 1 35 236.335 3 ↓
Mid Mid (pH 6-8) 1.98 5.83 -7.57 0 3 0 33 235.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[methyl-[(2-methyl-3-furyl)methyl]amino]cycloheptanone (2S)-2-[methyl-[(2-methyl-3-fury…

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) 1.98 8.02 -37.14 1 3 1 35 236.335 3 ↓
Mid Mid (pH 6-8) 1.98 5.79 -7.61 0 3 0 33 235.327 3 ↓

Parameters Provided:

ring.id = 619100
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 = 619100 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=619100&filter.purchasability=annotated

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