UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12401409
12401409
14943739
14943739
14943740
14943740

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]am N-[[(3R,11bS)-3-isobutyl-9,10-di…

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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) 3.13 7.97 -16.28 1 7 0 76 436.556 6 ↓
Mid Mid (pH 6-8) 3.13 9.96 -61.38 2 7 1 77 437.564 6 ↓
Mid Mid (pH 6-8) 3.13 9.93 -60.7 2 7 1 77 437.564 6 ↓

Analogs

14943739
14943739
14943740
14943740
12401407
12401407

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,11bS)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydropyrido[2,1-a]isoquinolin-2-ylidene]am N-[[(3S,11bS)-3-isobutyl-9,10-di…

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) 3.13 8.15 -15.96 1 7 0 76 436.556 6 ↓

Parameters Provided:

ring.id = 100125
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 = 100125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100125&filter.purchasability=annotated

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