UCSF

ZINC02004803

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 36 Yes

Popular Name: [(2R)-2-hydroxy-3-(1-naphthoxy)propyl]-[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]ammonium [(2R)-2-hydroxy-3-(1-naphthoxy)p…

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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) 6.37 0.27 -55.43 3 4 1 55 496.549 12 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1998023586A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 142 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 142 0.27 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 142 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Serotonin receptors

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