UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33798149
33798149

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Popular Name: 3-[(5-chloro-2-phenylsulfanyl-phenyl)amino]propyl-dimethyl-phenyl-ammonium 3-[(5-chloro-2-phenylsulfanyl-ph…

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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) 2.39 15.16 -34.07 1 2 1 12 397.995 8 ↓

Analogs

33798149
33798149

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Popular Name: 3-[(5-chloro-2-phenylsulfanyl-phenyl)amino]propyl-(3,4-dichlorophenyl)-dimethyl-ammonium 3-[(5-chloro-2-phenylsulfanyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 1690 0.28 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) 3.67 16.13 -41.31 1 2 1 12 466.885 8 ↓

Analogs

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Popular Name: (4-tert-butylphenyl)-[3-[(5-chloro-2-phenylsulfanyl-phenyl)amino]propyl]-dimethyl-ammonium (4-tert-butylphenyl)-[3-[(5-chlo…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 2670 0.25 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) 4.10 17.49 -34.56 1 2 1 12 454.103 9 ↓

Parameters Provided:

ring.id = 223816
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 = 223816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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