UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161278
36161278
36161282
36161282

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Popular Name: (3R)-6-hydroxy-8-[(3S)-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl (3R)-6-hydroxy-8-[(3S)-6-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 6000 0.19 Binding ≤ 10μM

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) 2.75 12.57 -63.84 1 10 -1 164 513.434 1 ↓
Mid Mid (pH 6-8) 2.75 12.57 -63.54 1 10 -1 164 513.434 1 ↓
Mid Mid (pH 6-8) 2.75 11.56 -27.92 2 10 0 161 514.442 1 ↓

Analogs

36161282
36161282
36161273
36161273

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6-hydroxy-8-[(3S)-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl (3S)-6-hydroxy-8-[(3S)-6-hydroxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 6000 0.19 Binding ≤ 10μM

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) 2.75 12.57 -63.61 1 10 -1 164 513.434 1 ↓
Mid Mid (pH 6-8) 2.75 11.56 -28.29 2 10 0 161 514.442 1 ↓
Mid Mid (pH 6-8) 2.75 13.58 -118.86 0 10 -2 167 512.426 1 ↓

Analogs

36161273
36161273
36161278
36161278

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6-hydroxy-8-[(3R)-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl (3R)-6-hydroxy-8-[(3R)-6-hydroxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q4U254-1-V Human Rhinovirus A Protease (cluster #1 Of 3), Viral Viruses 6000 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 6000 0.19 Binding ≤ 10μM

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) 2.75 12.57 -63.79 1 10 -1 164 513.434 1 ↓
Mid Mid (pH 6-8) 2.75 11.56 -28.48 2 10 0 161 514.442 1 ↓
Mid Mid (pH 6-8) 2.75 13.58 -119.1 0 10 -2 167 512.426 1 ↓

Parameters Provided:

ring.id = 78884
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 = 78884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78884&filter.purchasability=annotated

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