UCSF

ZINC66113852

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 35 Yes

Popular Name: (5R)-N-[1-ethyl-1-(4-isopropylphenyl)propyl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a] (5R)-N-[1-ethyl-1-(4-isopropylph…

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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) 7.16 14.77 -9 2 5 0 59 472.677 7 ↓
Lo Low (pH 4.5-6) 7.16 14.89 -30.37 3 5 1 60 473.685 7 ↓

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 2 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 1.7 0.35 Binding ≤ 1μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 1.7 0.35 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

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