UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)thioacetamide 2-(3,4-dimethoxyphenyl)-N-(3-imi…

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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 390 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 390 0.41 Binding ≤ 1μM
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 390 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) 1.96 8.32 -42.07 0 5 -1 49 318.422 8 ↓
Mid Mid (pH 6-8) 1.01 9.13 -47.62 2 5 1 50 320.438 9 ↓
Mid Mid (pH 6-8) 1.96 8.8 -50.87 1 5 0 50 319.43 8 ↓

Analogs

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Popular Name: (2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-propanethioamide (2R)-N-(3-imidazol-1-ylpropyl)-2…

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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 7340 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 7340 0.38 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) 3.11 9.7 -41.52 0 3 -1 30 272.397 6 ↓
Mid Mid (pH 6-8) 2.16 10.39 -41.81 2 3 1 31 274.413 7 ↓
Mid Mid (pH 6-8) 3.11 10.18 -52.29 1 3 0 31 273.405 6 ↓

Analogs

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Popular Name: (2S)-N-(3-imidazol-1-ylpropyl)-2-phenyl-propanethioamide (2S)-N-(3-imidazol-1-ylpropyl)-2…

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 3510 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 3510 0.40 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) 3.11 9.57 -41.11 0 3 -1 30 272.397 6 ↓
Mid Mid (pH 6-8) 2.16 10.3 -41.6 2 3 1 31 274.413 7 ↓
Mid Mid (pH 6-8) 3.11 10.05 -51.5 1 3 0 31 273.405 6 ↓

Parameters Provided:

ring.id = 224400
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 = 224400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224400&filter.purchasability=annotated

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