UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,5aR,9aR,9bS)-5-hydroxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrobenzo[b]phosphindole (4aR,5aR,9aR,9bS)-5-hydroxy-1,2,…

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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) 2.82 5.4 -3.08 1 1 0 20 212.273 0 ↓
Lo Low (pH 4.5-6) 2.82 5.69 -41.33 1 1 1 20 213.281 0 ↓

Analogs

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Popular Name: (2R,5R)-1-[[(2R,5R)-2,5-diphenylphospholan-1-yl]methyl]-2,5-diphenyl-phospholane (2R,5R)-1-[[(2R,5R)-2,5-diphenyl…

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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) 6.27 20.23 -5.67 0 0 0 0 492.583 6 ↓
Lo Low (pH 4.5-6) 6.27 21.01 -101.44 0 0 2 0 494.599 6 ↓
Lo Low (pH 4.5-6) 6.27 20.6 -31.03 0 0 1 0 493.591 6 ↓

Parameters Provided:

ring.id = 15174
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 = 15174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15174&filter.purchasability=annotated

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