UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8979799
8979799

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Popular Name: N-[6-(4-phenylpiperazin-1-yl)carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1,3]dioxole N-[6-(4-phenylpiperazin-1-yl)car…

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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) 3.47 -4.12 -15.16 1 8 0 84 476.558 4 ↓

Analogs

8979798
8979798

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Popular Name: N-[6-(4-phenylpiperazin-1-yl)carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1,3]dioxole N-[6-(4-phenylpiperazin-1-yl)car…

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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) 3.47 -4.02 -15.1 1 8 0 84 476.558 4 ↓

Analogs

8979805
8979805

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Popular Name: N-[6-[4-(2-fluorophenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1 N-[6-[4-(2-fluorophenyl)piperazi…

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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) 3.59 -3.18 -15.61 1 8 0 84 494.548 4 ↓

Analogs

8979804
8979804

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Popular Name: N-[6-[4-(2-fluorophenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1 N-[6-[4-(2-fluorophenyl)piperazi…

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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) 3.59 -3.51 -14.31 1 8 0 84 494.548 4 ↓

Analogs

8979807
8979807

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Popular Name: N-[6-[4-(4-fluorophenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1 N-[6-[4-(4-fluorophenyl)piperazi…

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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) 3.64 -3.38 -16.02 1 8 0 84 494.548 4 ↓

Analogs

8979806
8979806

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Popular Name: N-[6-[4-(4-fluorophenyl)piperazin-1-yl]carbonyl-2-thia-4-azabicyclo[3.3.0]octa-3,9-dien-3-yl]benzo[1 N-[6-[4-(4-fluorophenyl)piperazi…

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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) 3.64 -3.06 -15.17 1 8 0 84 494.548 4 ↓

Parameters Provided:

ring.id = 6168
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 = 6168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=6168&filter.purchasability=annotated

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