UCSF

ZINC45261420

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 33 Yes

Popular Name: 3-[3-cyano-4-[(2R)-3-[[1,1-dimethyl-2-(2-naphthyl)ethyl]amino]-2-hydroxy-propoxy]phenyl]propanoic 3-[3-cyano-4-[(2R)-3-[[1,1-dimet…

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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) 4.56 11.75 -84.29 3 6 0 110 446.547 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1999051569A1 IBM Patent Data

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 0 0.00 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.1 0.42 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.8 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 32.7 0.32 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5.4 0.35 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.42 Binding ≤ 1μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.1 0.42 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2.8 0.36 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 32.7 0.32 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5.4 0.35 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.42 Binding ≤ 10μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.2 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
Dopamine clearance from the synaptic cleft
G alpha (i) signalling events
G alpha (q) signalling events
Na+/Cl- dependent neurotransmitter transporters
Voltage gated Potassium channels

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

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