UCSF

ZINC66156692

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 23 Yes

Popular Name: N-(2-fluoroethyl)-N-methyl-2-[3-(pyrazin-2-ylmethyl)-1H-inden-2-yl]ethanamine N-(2-fluoroethyl)-N-methyl-2-[3-…

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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) 3.03 10.54 -47.3 1 3 1 30 312.412 7 ↓
Mid Mid (pH 6-8) 3.03 8.22 -7.25 0 3 0 29 311.404 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.46 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3093 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 24 0.46 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 24 0.46 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 3093 0.34 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Histamine receptors
Miscellaneous substrates
Xenobiotics

Rings

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

No pre-computed analogs available. Try a structural similarity search.