UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,3-diketo-1-(3-phenylpropyl)indoline-5-carboxamide 2,3-diketo-1-(3-phenylpropyl)ind…

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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 27 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 27 0.46 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 27 0.46 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) 2.02 6.27 -21.09 2 5 0 82 308.337 5 ↓

Analogs

2983461
2983461

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Popular Name: 6-chloro-1-(3-phenylpropyl)indoline-2,3-dione 6-chloro-1-(3-phenylpropyl)indol…

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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) 3.87 9.99 -9.53 0 3 0 39 299.757 4 ↓

Analogs

43453650
43453650
6883267
6883267

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Popular Name: 7-bromo-1-(3-phenylpropyl)indoline-2,3-dione 7-bromo-1-(3-phenylpropyl)indoli…

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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) 3.98 9.8 -9.63 0 3 0 39 344.208 4 ↓

Parameters Provided:

ring.id = 245055
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 = 245055 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=245055&filter.purchasability=annotated

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