UCSF

ZINC03831000

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 23 No

Popular Name: LIOTHYRONINE LIOTHYRONINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 55-06-1 , 6893-02-3

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) 3.34 -5.47 -43.48 4 5 0 97 650.976 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3029; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE TO LIGHT GREY POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT pending PDSP via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3029; SUPPLIER_COMMENTS: WHITE TO LIGHT GREY POWDER NIH Clinical Collection via PubChem
therap thyroid hormone blocker MicroSource Pharmakon
Therapy thyroid hormone blocker, antidepressant SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THA-1-E Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
THA-1-E Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.55 Functional ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.51 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 1500 0.35 Binding ≤ 10μM
Z80092-2-O CHO-K1 (Ovarian Cells) (cluster #2 Of 2), Other Other 4 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 0.24 0.59 Binding ≤ 1μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.26 0.58 Binding ≤ 1μM
Z104302 Z104302 Glutamate NMDA Receptor 1500 0.35 Binding ≤ 10μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 0.24 0.59 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.26 0.58 Binding ≤ 10μM
Z80092 Z80092 CHO-K1 (Ovarian Cells) 1.3 0.54 Functional ≤ 10μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 1.3 0.54 Functional ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 3.5 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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

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