UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide N-(3-imidazol-1-ylpropyl)-1-(4-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 400 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 400 0.41 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) 2.61 9.33 -44.33 0 4 -1 39 314.434 7 ↓
Mid Mid (pH 6-8) 1.66 10.34 -41.72 2 4 1 40 316.45 8 ↓
Mid Mid (pH 6-8) 2.61 10.15 -23.37 1 4 0 41 315.442 7 ↓

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carbothioamide 1-(3,4-dimethoxyphenyl)-N-(3-imi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
QPCT-1-E Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 90 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 90 0.41 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) 2.20 9.47 -43.81 0 5 -1 49 344.46 8 ↓
Mid Mid (pH 6-8) 1.25 10.24 -43.33 2 5 1 50 346.476 9 ↓
Mid Mid (pH 6-8) 2.20 10.19 -18.89 1 5 0 50 345.468 8 ↓

Parameters Provided:

ring.id = 224404
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 = 224404 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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