UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-fluoro-1h-indol-3-yl)methanamine (5-fluoro-1h-indol-3-yl)methanamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 900 0.71 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) 0.44 2.6 -47.56 4 2 1 43 165.191 1 ↓

Analogs

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Popular Name: 5-FLUORO-N,N-DIMETHYLTRYPTAMINE 5-FLUORO-N,N-DIMETHYLTRYPTAMINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.66 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) 1.46 7.39 -38.9 2 2 1 20 207.272 3 ↓

Analogs

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Popular Name: 3-(5-Fluoro-1h-indol-3-yl)propylamine 3-(5-Fluoro-1h-indol-3-yl)propyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.62 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) 0.76 4.21 -45.86 4 2 1 43 193.245 3 ↓

Analogs

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Popular Name: 5-Fluorotryptamine hydrochloride 5-Fluorotryptamine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERM-1-E Myeloperoxidase (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.65 Binding ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 130 0.74 Functional ≤ 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) 0.24 3.43 -47.2 4 2 1 43 179.218 2 ↓

Parameters Provided:

target.name = PERM-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PERM-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PERM-1-E&target.type=B10&filter.purchasability=purchasable

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