UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32077421
32077421
27055171
27055171
27055175
27055175

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Popular Name: (1R)-N'-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-methyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-(3,4-dihyd…

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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) 0.64 6.73 -39.42 3 4 1 49 291.415 4 ↓
Mid Mid (pH 6-8) 0.64 7.02 -129.34 4 4 2 51 292.423 4 ↓

Analogs

32077421
32077421
27055171
27055171
27055175
27055175

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-methyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-(3,4-dihyd…

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) 0.64 7.37 -37.77 3 4 1 49 291.415 4 ↓
Mid Mid (pH 6-8) 0.64 7.03 -128.95 4 4 2 51 292.423 4 ↓

Parameters Provided:

ring.id = 144607
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 = 144607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144607&filter.purchasability=annotated

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