UCSF

ZINC36126658

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 30 Yes

Popular Name: (1R,2S,5R)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenyl-8-azabicyclo[3.2.1]octane (1R,2S,5R)-2-[[3,5-bis(trifluoro…

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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) 5.83 12.1 -41.68 2 2 1 26 430.412 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 300 0.30 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 3 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 300 0.30 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 3 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins
Voltage gated Potassium channels

Rings

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