UCSF

ZINC43065503

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 24 Yes

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) 5.90 13.1 -41.92 1 3 1 31 334.524 11
Hi High (pH 8-9.5) 5.90 10.64 -6.38 0 3 0 30 333.516 11

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 5400 0.31 Binding ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 5400 0.31 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 5000 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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