UCSF

ZINC00001575

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 14 Yes

Popular Name: 3-IODO-L-TYROSINE 3-IODO-L-TYROSINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16624-40-1 , 3078-39-5 , 70-78-0 , [25799-58-0] , [70-78-0]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -0.44 2.31 -38.11 4 4 0 88 307.087 3 ↓
Hi High (pH 8-9.5) -0.44 3.07 -60.28 3 4 -1 91 306.079 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 196 - 198 Acros Organics
Melting_Point 210? dec Alfa-Aesar
ALOGPS_SOLUBILITY 9.37e-01 g/l DrugBank-experimental
Purity 95% Fluorochem
UniProt Database Links ALR1_YEAST; ALR2_YEAST; CH1B1_MOUSE; CH1B2_MOUSE; CH2BA_XENLA; CH2BB_XENLA; CHM1A_DANRE; CHM1A_HUMAN; CHM1A_MOUSE; CHM1A_PONAB; CHM1A_XENLA; CHM1B_BOVIN; CHM1B_CHICK; CHM1B_DANRE; CHM1B_HUMAN; CHM1B_XENLA; CHM1B_XENTR; CHM2A_CHICK; CHM2A_DANRE; CHM2A_HUMA ChEBI
Notes Inhibitor of tyrosin hydroxylase Apollo Scientific Bioactives
Reactome Database Links REACT_15360; REACT_15389; REACT_15445 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TY3H-1-E Tyrosine 3-hydroxylase (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TY3H_RAT P04177 Tyrosine 3-hydroxylase, Rat 1.4 0.89 Binding ≤ 1μM
TY3H_HUMAN P07101 Tyrosine 3-hydroxylase, Human 720 0.61 Binding ≤ 1μM
TY3H_HUMAN P07101 Tyrosine 3-hydroxylase, Human 720 0.61 Binding ≤ 10μM
TY3H_RAT P04177 Tyrosine 3-hydroxylase, Rat 1.4 0.89 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Thyroxine biosynthesis

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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