UCSF

ZINC01736331

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 15 No

Popular Name: DNC006446 DNC006446

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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) 1.86 4 -8.26 0 8 0 117 226.173 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-3-E Thioredoxin Reductase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
TRXR3-1-E Thioredoxin Reductase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRXR2_PLAF7 P61076 Thioredoxin Reductase, Plaf7 10000 0.47 Binding ≤ 10μM
TRXR1_HUMAN Q16881 Thioredoxin Reductase 1, Human 2000 0.53 Binding ≤ 10μM
TRXR2_HUMAN Q9NNW7 Thioredoxin Reductase 2, Human 2000 0.53 Binding ≤ 10μM
TRXR3_HUMAN Q86VQ6 Thioredoxin Reductase 3, Human 2000 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Detoxification of Reactive Oxygen Species
PPARA activates gene expression
Synthesis and interconversion of nucleotide di- and triphosphates

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

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