UCSF

ZINC05512097

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2006 23 Yes

Popular Name: 4'-(Hexyloxy)-3-piperidinopropiophenone hydrochloride; 4-Hexyloxy-beta-(1-piperidyl)propiophenone hydrochloride; LS-125316; Propiophenone, 4'-hexyloxy-3-piperidino-, hydrochloride 4'-(Hexyloxy)-3-piperidinopropio…

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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) 5.17 2.08 -41.41 1 3 1 30 318.481 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNQ1-1-E Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.33 Binding ≤ 10μM
THA-1-E Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 9200 0.31 Binding ≤ 10μM
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 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 9200 0.31 Binding ≤ 10μM
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 9100 0.31 Binding ≤ 10μM
KCNQ1_CAVPO O70344 Voltage-gated Potassium Channel Subunit Kv7.1, Guinea Pig 4000 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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