UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42445424
42445424
37661116
37661116
37661117
37661117

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Popular Name: (2R)-2-[ethyl(2-furylmethyl)amino]cycloheptanone (2R)-2-[ethyl(2-furylmethyl)amin…

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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) 2.45 7.74 -32.73 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 2.45 5.69 -7.58 0 3 0 33 235.327 4 ↓

Analogs

42445422
42445422
37661116
37661116
37661117
37661117

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[ethyl(2-furylmethyl)amino]cycloheptanone (2S)-2-[ethyl(2-furylmethyl)amin…

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) 2.45 7.66 -30.08 1 3 1 35 236.335 4 ↓
Hi High (pH 8-9.5) 2.45 5.57 -9.03 0 3 0 33 235.327 4 ↓

Parameters Provided:

ring.id = 618908
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 = 618908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=618908&filter.purchasability=annotated

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