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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(6-hydroxy-2-naphthyl)methyl]-2,3-diketo-indoline-5-carboxamide 1-[(6-hydroxy-2-naphthyl)methyl]…

Find On: PubMed — Wikipedia — Google

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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 4 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 4 0.45 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 4 0.45 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) 1.97 4.08 -24.24 3 6 0 102 346.342 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-diketo-1-[(6-methoxy-2-naphthyl)methyl]indoline-5-carboxamide 2,3-diketo-1-[(6-methoxy-2-napht…

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 3 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 3 0.44 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 3 0.44 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) 2.50 -1.19 -23.32 2 6 0 91 360.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-diketo-1-(2-naphthylmethyl)indoline-5-carboxamide 2,3-diketo-1-(2-naphthylmethyl)i…

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 4 0.47 Binding ≤ 10μM
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 370 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 4 0.47 Binding ≤ 1μM
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 120 0.39 Binding ≤ 1μM
Q4U254_9ENTO Q4U254 Human Rhinovirus A Protease, 9ento 4 0.47 Binding ≤ 10μM
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 120 0.39 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) 2.47 6.91 -22.46 2 5 0 82 330.343 3 ↓

Parameters Provided:

ring.id = 245038
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 = 245038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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