UCSF

ZINC66123321

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 32 Yes

Popular Name: (5R)-N-[1-ethyl-1-(3-fluorophenyl)propyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimi (5R)-N-[1-ethyl-1-(3-fluoropheny…

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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) 5.56 12.58 -9.03 2 5 0 59 434.559 6 ↓
Lo Low (pH 4.5-6) 5.56 12.73 -35.1 3 5 1 60 435.567 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 25 0.33 Binding ≤ 1μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 25 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
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.