UCSF

ZINC01553114

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 35 No

Popular Name: 2-[4-[4-hydroxy-3-isopropyl-5-[2-(4-nitrophenyl)ethynyl]benzyl]-3,5-dimethyl-phenoxy]acetate 2-[4-[4-hydroxy-3-isopropyl-5-[2…

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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) 6.02 2.94 -56.16 1 7 -1 115 472.517 7 ↓

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 950 0.24 Binding ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 93 0.28 Binding ≤ 1μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 20 0.31 Binding ≤ 1μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 93 0.28 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 20 0.31 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.