UCSF

ZINC13677743

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 No

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.