UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22575799
22575799

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 4.32 8.94 -112.82 3 2 2 21 238.419 3 ↓
Hi High (pH 8-9.5) 4.32 7.75 -31.2 2 2 1 16 237.411 3 ↓
Hi High (pH 8-9.5) 4.32 6.57 -31.11 2 2 1 20 237.411 3 ↓

Analogs

22575799
22575799

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-cyclopentanamine N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,…

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) 4.32 8.5 -109.83 3 2 2 21 238.419 3 ↓
Hi High (pH 8-9.5) 4.32 7.26 -33.33 2 2 1 16 237.411 3 ↓
Hi High (pH 8-9.5) 4.32 6.64 -30.42 2 2 1 20 237.411 3 ↓

Parameters Provided:

ring.id = 144720
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 = 144720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144720&filter.purchasability=annotated

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