UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: comazaphilone B comazaphilone B

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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) 2.98 4.77 -22.89 3 8 0 123 418.442 6 ↓
Hi High (pH 8-9.5) 2.98 5.69 -61.22 2 8 -1 125 417.434 6 ↓

Analogs

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Popular Name: comazaphilone A comazaphilone A

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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) 3.24 6.15 -22.51 2 7 0 102 402.443 6 ↓
Hi High (pH 8-9.5) 3.24 6.92 -61.02 1 7 -1 105 401.435 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: comazaphilone D comazaphilone D

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Activity (Go SEA)

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) 2.63 3.07 -12.57 3 7 0 113 386.4 4 ↓
Hi High (pH 8-9.5) 2.63 3.71 -58.99 2 7 -1 116 385.392 4 ↓
Hi High (pH 8-9.5) 2.63 3.85 -51.65 2 7 -1 116 385.392 4 ↓

Parameters Provided:

ring.id = 471349
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 = 471349 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471349&filter.purchasability=annotated

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