UCSF

ZINC03975668

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 29 Yes

Popular Name: NPS-2143 NPS-2143

Find On: PubMed — Wikipedia — Google

CAS Numbers: 284035-33-2 , 324523-20-8 , [284035-33-2]

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) 5.27 -0.48 -57.12 3 4 1 69 409.937 8 ↓
Hi High (pH 8-9.5) 3.08 7.44 -94.67 7 7 2 113 432.572 5 ↓

Vendor Notes

Note Type Comments Provided By
Target CaSR Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.26 Binding ≤ 10μM
CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.36 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3000 0.27 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.30 Functional ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.35 ADME/T ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 80 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 4.3 0.40 Binding ≤ 1μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.1 0.48 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.2 0.47 Binding ≤ 1μM
CASR_BOVIN P35384 Extracellular Calcium-sensing Receptor, Bovin 41 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 194 0.32 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 0.2 0.47 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.48 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 4.3 0.40 Binding ≤ 10μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.1 0.48 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 0.2 0.47 Binding ≤ 10μM
CASR_BOVIN P35384 Extracellular Calcium-sensing Receptor, Bovin 41 0.36 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 194 0.32 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 0.2 0.47 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.1 0.48 Binding ≤ 10μM
CASR_RAT P48442 Calcium Sensing Receptor, Rat 460 0.31 Functional ≤ 10μM
CASR_HUMAN P41180 Calcium Sensing Receptor, Human 0.1 0.48 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 80 0.34 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 0.1 0.48 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
Class C/3 (Metabotropic glutamate/pheromone receptors)
CYP2E1 reactions
Dopamine clearance from the synaptic cleft
Fatty acids
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Miscellaneous substrates
Na+/Cl- dependent neurotransmitter transporters
Voltage gated Potassium channels
Xenobiotics

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