UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-dinitro-N-[(Z)-quinuclidin-3-ylideneamino]aniline 2,4-dinitro-N-[(Z)-quinuclidin-3…

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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) 3.75 6.26 -6.66 1 9 0 119 305.294 4 ↓

Analogs

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Popular Name: 2-[(E)-quinuclidin-3-ylideneamino]oxyacetic 2-[(E)-quinuclidin-3-ylideneamin…

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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) 0.12 3.16 -49.97 0 5 -1 65 197.214 3 ↓
Mid Mid (pH 6-8) 0.12 5.6 -77.08 1 5 0 66 198.222 3 ↓

Analogs

4187796
4187796

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Popular Name: 2-nitro-5-piperazin-1-yl-N-[(Z)-quinuclidin-3-ylideneamino]aniline 2-nitro-5-piperazin-1-yl-N-[(Z)-…

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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) 3.19 5.52 -54.18 3 8 1 93 345.427 4 ↓
Hi High (pH 8-9.5) 3.19 4.22 -8.17 2 8 0 89 344.419 4 ↓

Analogs

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Popular Name: [(E)-quinuclidin-3-ylideneamino]urea [(E)-quinuclidin-3-ylideneamino]…

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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) -0.05 -1.73 -7 3 5 0 71 182.227 1 ↓
Lo Low (pH 4.5-6) -0.05 0.69 -48.65 4 5 1 72 183.235 1 ↓

Parameters Provided:

ring.id = 178893
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 = 178893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=178893&filter.purchasability=annotated

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