UCSF

ZINC49916682

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2010 45 No

Popular Name: (3S,5S)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]tetrahydrofu (3S,5S)-3-[(2R)-9-[(2R,5S)-5-[(1…

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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) 6.63 12.17 -13.87 4 8 0 126 640.943 25 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.28 Binding ≤ 10μM
Z50591-1-O Bos Taurus (cluster #1 Of 3), Other Other 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50591 Z50591 Bos Taurus 1.22 0.28 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 1.22 0.28 Binding ≤ 1μM
Z50591 Z50591 Bos Taurus 1.22 0.28 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 1.22 0.28 Binding ≤ 10μM

Rings

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

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