UCSF

ZINC36126637

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 37 Yes

Popular Name: 5-[(1R,2S,5S,6S)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-phenyl-8-azabicyclo[ 5-[(1R,2S,5S,6S)-2-[[2-(cyclopro…

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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) 3.56 7.04 -56.3 5 8 1 109 516.544 9 ↓
Hi High (pH 8-9.5) 3.56 5.96 -10.55 4 8 0 104 515.536 9 ↓
Mid Mid (pH 6-8) 3.56 7.2 -40.98 5 8 1 109 516.544 9 ↓

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 5800 0.20 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 5800 0.20 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.61 0.35 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.