UCSF
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Analogs

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Popular Name: 6-chloro-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine 6-chloro-N-(3-imidazol-1-ylpropy…

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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 3350 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 3350 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) 2.96 8.84 -11.92 1 4 0 43 292.795 5 ↓
Mid Mid (pH 6-8) 2.96 9.36 -40.54 2 4 1 44 293.803 5 ↓

Analogs

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Popular Name: N-[3-(1H-imidazol-1-yl)propyl]-6-methoxy-1,3-benzothiazol-2-amine N-[3-(1H-imidazol-1-yl)propyl]-6…

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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 1570 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 1570 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) 2.34 7.69 -12.73 1 5 0 52 288.376 6 ↓
Mid Mid (pH 6-8) 2.34 8.2 -40.62 2 5 1 53 289.384 6 ↓

Analogs

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Popular Name: N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine N-(3-imidazol-1-ylpropyl)-5,6-di…

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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 2000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
QPCT_HUMAN Q16769 Glutaminyl-peptide Cyclotransferase, Human 2000 0.36 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) 1.93 7.53 -15.42 1 6 0 61 318.402 7 ↓
Mid Mid (pH 6-8) 1.93 8.05 -44.07 2 6 1 62 319.41 7 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-1,3-benzothiazol-2-amine N-[(2S)-2-methyl-3-(2-methylimid…

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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) 2.87 9.3 -35.75 2 4 1 44 287.412 5 ↓
Mid Mid (pH 6-8) 2.87 8.83 -11.92 1 4 0 43 286.404 5 ↓

Analogs

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Popular Name: N-[(2R)-2-methyl-3-(2-methylimidazol-1-yl)propyl]-1,3-benzothiazol-2-amine N-[(2R)-2-methyl-3-(2-methylimid…

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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) 2.87 9.38 -35.85 2 4 1 44 287.412 5 ↓
Mid Mid (pH 6-8) 2.87 8.9 -12.03 1 4 0 43 286.404 5 ↓

Parameters Provided:

ring.id = 224399
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 = 224399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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