UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(1H-indol-3-yl)-3-pyrrolidin-1-yl-propan-1-amine (2S)-2-(1H-indol-3-yl)-3-pyrroli…

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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) 1.29 6.38 -118.57 5 3 2 48 245.37 4 ↓
Mid Mid (pH 6-8) 1.29 6.01 -33.22 4 3 1 46 244.362 4 ↓
Mid Mid (pH 6-8) 1.29 4.16 -50.3 4 3 1 47 244.362 4 ↓

Analogs

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Popular Name: (2R)-2-(1H-indol-3-yl)-3-pyrrolidin-1-yl-propan-1-amine (2R)-2-(1H-indol-3-yl)-3-pyrroli…

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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) 1.29 6.37 -116.34 5 3 2 48 245.37 4 ↓
Mid Mid (pH 6-8) 1.29 5.99 -35.74 4 3 1 46 244.362 4 ↓
Mid Mid (pH 6-8) 1.29 4.25 -41.43 4 3 1 47 244.362 4 ↓

Analogs

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Popular Name: 5-fluoro-3-(2-pyrrolidin-1-ylethyl)-1H-indole 5-fluoro-3-(2-pyrrolidin-1-yleth…

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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 40 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PERM_HUMAN P05164 Myeloperoxidase, Human 40 0.61 Binding ≤ 1μM
PERM_HUMAN P05164 Myeloperoxidase, Human 1030 0.49 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) 1.87 8.53 -37.6 2 2 1 20 233.31 3 ↓

Analogs

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Popular Name: 5-Bromo-3-[2-(1-pyrrolidinyl)ethyl]-1H-indole 5-Bromo-3-[2-(1-pyrrolidinyl)eth…

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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) 3.48 9.09 -36.82 2 2 1 20 294.216 3 ↓

Parameters Provided:

ring.id = 30627
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 = 30627 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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