UCSF

ZINC36126630

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 35 Yes

Popular Name: (1R,2S,5S,6S)-2-[[2-(cyclopropoxy)-5-(trifluoromethoxy)phenyl]methylamino]-1-(4-fluorophenyl)-8-azab (1R,2S,5S,6S)-2-[[2-(cyclopropox…

Find On: PubMed — Wikipedia — Google

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) 4.54 9.87 -52.45 3 6 0 87 494.485 9 ↓
Lo Low (pH 4.5-6) 4.54 11.02 -90.7 4 6 1 92 495.493 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4800 0.21 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 4800 0.21 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1 0.36 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.