UCSF

ZINC03947639

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 25 Yes

Popular Name: 4,6-dichloro-5-(4-hydroxy-3-isopropyl-phenoxy)-1H-indole-2-carboxylic 4,6-dichloro-5-(4-hydroxy-3-isop…

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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) 5.87 -1.28 -42.88 2 5 -1 85 379.219 4 ↓

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 1 0.50 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 10 0.45 Functional ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Functional ≤ 10μM
Z80092-2-O CHO-K1 (Ovarian Cells) (cluster #2 Of 2), Other Other 5 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 1.4 0.50 Binding ≤ 1μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.1 0.56 Binding ≤ 1μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 1.4 0.50 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 0.1 0.56 Binding ≤ 10μM
Z80092 Z80092 CHO-K1 (Ovarian Cells) 10 0.45 Functional ≤ 10μM
THA_HUMAN P10827 Thyroid Hormone Receptor Alpha, Human 10 0.45 Functional ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 4.7 0.47 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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