UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-methyl-tetrazolo[1,5-a]quinoxalin-4-amine N-[2-[4-(3-chlorophenyl)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) 3.90 8 -10.35 1 8 0 74 422.924 5 ↓
Lo Low (pH 4.5-6) 3.90 10.54 -126.07 3 8 2 77 424.94 5 ↓

Analogs

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Popular Name: 5-hydroxy-5-[4-(5-methyl-2-phenyl-pyrazol-3-yl)iminotetrazolo[1,5-a]quinoxalin-5-yl]hexahydropyrimid 5-hydroxy-5-[4-(5-methyl-2-pheny…

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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) -3.28 1.93 -25.19 3 14 0 179 484.436 4 ↓
Ref Reference (pH 7) -2.72 1.55 -25.26 3 14 0 179 484.436 4 ↓
Hi High (pH 8-9.5) 0.20 0.99 -42.17 2 14 -1 180 483.428 3 ↓

Analogs

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Popular Name: 4-(4-benzylpiperazin-1-yl)tetrazolo[1,5-a]quinoxaline 4-(4-benzylpiperazin-1-yl)tetraz…

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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) 2.74 8.12 -8.68 0 7 0 62 345.41 3 ↓

Parameters Provided:

ring.id = 179118
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 = 179118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=179118&filter.purchasability=annotated

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