UCSF

ZINC53314017

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 38 No

Popular Name: 1-[3-chloro-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-propyl-thiazol-2-yl]carbamoyl]-2-pyridyl]pi 1-[3-chloro-5-[[4-[4-fluoro-3-(t…

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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) 5.67 14.9 -57.04 1 7 -1 98 569.988 8 ↓

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 130 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PERT_HUMAN P07202 Thyroid Peroxidase, Human 130 0.25 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.