UCSF

ZINC58534146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 27 Yes

Popular Name: 4-((3-(2-Fluoro-6-methoxyphenoxy)azetidin-1-yl)methyl)-5-methyl-1-phenyl-1H-pyrazole 4-((3-(2-Fluoro-6-methoxyphenoxy…

Find On: PubMed — Wikipedia — Google

CAS Number: 1245469-44-6

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) 3.07 7.69 -12.02 0 5 0 40 367.424 6 ↓
Mid Mid (pH 6-8) 3.07 10.82 -41.6 1 5 1 41 368.432 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 76 0.37 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 148 0.35 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 76 0.37 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 148 0.35 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 124 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 76 0.37 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 148 0.35 Binding ≤ 10μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 124 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
Class B/2 (Secretin family receptors)
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events

Rings

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

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