UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12000487
12000487
21715437
21715437
21715438
21715438
39227854
39227854
39227855
39227855

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Popular Name: [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-tetrahydropyran-4-yl-methanone [(1S)-1-(4-fluorophenyl)-1,3,4,9…

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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) 4.19 -0.48 -11.78 1 4 0 45 378.447 2 ↓

Analogs

21715437
21715437
21715438
21715438
21715472
21715472
21715474
21715474
12000484
12000484

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-tetrahydropyran-4-yl-methanone [(1R)-1-(4-fluorophenyl)-1,3,4,9…

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) 4.19 -0.52 -11.66 1 4 0 45 378.447 2 ↓

Parameters Provided:

ring.id = 70314
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 = 70314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70314&filter.purchasability=annotated

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