UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

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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) 6.03 3.36 -59.84 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 4.06 -98.68 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.64 -23.48 5 8 0 145 512.514 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

Find On: PubMed — Wikipedia — Google

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) 6.03 3.13 -59.11 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 3.9 -99.14 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.46 -22.58 5 8 0 145 512.514 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dihydroxyphenyl)-trihydroxy-dimethyl-BLAHdione (2,6-dihydroxyphenyl)-trihydroxy…

Find On: PubMed — Wikipedia — Google

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) 6.03 3.49 -60.76 4 8 -1 147 511.506 1 ↓
Hi High (pH 8-9.5) 6.03 4.21 -98.94 3 8 -2 150 510.498 1 ↓
Lo Low (pH 4.5-6) 6.03 2.65 -26.9 5 8 0 145 512.514 1 ↓

Parameters Provided:

ring.id = 194529
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 = 194529 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194529&filter.purchasability=annotated

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