UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-ethylidene-methoxy-methyl-BLAHcarbaldehyde (E)-ethylidene-methoxy-methyl-BL…

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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) 3.83 7.81 -11.24 0 4 0 34 336.435 2 ↓
Mid Mid (pH 6-8) 3.83 10.1 -48.66 1 4 1 36 337.443 2 ↓

Analogs

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Popular Name: 639-36-1; Akuammidine; C09026; Rhazin 639-36-1; Akuammidine; C09026; R…

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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) 2.84 4.8 -10.52 2 5 0 66 352.434 3 ↓
Lo Low (pH 4.5-6) 2.84 7.09 -46.51 3 5 1 67 353.442 3 ↓

Analogs

35465618
35465618

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Popular Name: sarpagine sarpagine

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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) 2.77 3.92 -42.93 4 4 1 61 311.405 1 ↓
Mid Mid (pH 6-8) 2.77 1.64 -7.96 3 4 0 59 310.397 1 ↓

Analogs

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Popular Name: C12072; Gardneral C12072; Gardneral

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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) 3.76 5.85 -8.04 1 4 0 45 322.408 2 ↓
Mid Mid (pH 6-8) 3.76 8.14 -47.6 2 4 1 47 323.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: C12072; Gardneral C12072; Gardneral

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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) 3.76 6.19 -9.1 1 4 0 45 322.408 2 ↓
Mid Mid (pH 6-8) 3.76 8.49 -48.39 2 4 1 47 323.416 2 ↓

Parameters Provided:

ring.id = 92201
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 = 92201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=92201&filter.purchasability=annotated

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