UCSF

ZINC36126639

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 Yes

Popular Name: (1R,2S,5S)-N-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methyl]-1-phenyl-8-azabicyclo[3.2.1]octan (1R,2S,5S)-N-[[2-(cyclopropoxy)-…

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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) 5.03 9.48 -36.76 3 4 1 47 433.494 8 ↓
Lo Low (pH 4.5-6) 5.03 10.68 -110.58 4 4 2 52 434.502 8 ↓

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 360 0.29 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 360 0.29 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 360 0.29 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.45 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% )

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