UCSF

ZINC53314015

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 37 No

Popular Name: 1-[3-chloro-5-[[5-ethyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]thiazol-2-yl]carbamoyl]-2-pyridyl]pipe 1-[3-chloro-5-[[5-ethyl-4-[4-flu…

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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) 5.17 14.12 -57.33 1 7 -1 98 555.961 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PERT-1-E Thyroid Peroxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PERT_HUMAN P07202 Thyroid Peroxidase, Human 160 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Thyroxine biosynthesis

Rings

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

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