UCSF

ZINC66124140

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 43 No

Popular Name: (5R)-N-[dicyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazol (5R)-N-[dicyclohexyl-[4-(trifluo…

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) 8.76 17.54 -8.84 2 5 0 59 592.75 7 ↓
Lo Low (pH 4.5-6) 8.76 17.69 -42.37 3 5 1 60 593.758 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 150 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 150 0.22 Binding ≤ 1μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 150 0.22 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.