UCSF

ZINC04217580

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 21 No

Popular Name: TIRATRICOL TIRATRICOL

Find On: PubMed — Wikipedia — Google

CAS Number: 51-24-1

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) 5.93 -2.6 -43.04 1 4 -1 69 620.926 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.39e-03 g/l DrugBank-experimental
Therapy thyroid agent 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
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 1 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 0.79 0.61 Binding ≤ 1μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 0.14 0.66 Binding ≤ 1μM
THB_RAT P18113 Thyroid Hormone Receptor Beta-1, Rat 0.15 0.65 Binding ≤ 1μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.1 0.67 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 0.79 0.61 Binding ≤ 10μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 0.14 0.66 Binding ≤ 10μM
THB_RAT P18113 Thyroid Hormone Receptor Beta-1, Rat 0.15 0.65 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.1 0.67 Binding ≤ 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.