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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameHydroxycarboxylic acid receptor 3
SpeciesHomo sapiens (Human)
GeneHCAR3
SynonymG-protein coupled receptor 109B
Nicotinic acid receptor 2
Nic2
NIACR2
Niacin receptor 2
[ Show all ]
DiseaseN/A
Length387
Amino acid sequenceMNRHHLQDHFLEIDKKNCCVFRDDFIAKVLPPVLGLEFIFGLLGNGLALWIFCFHLKSWKSSRIFLFNLAVADFLLIICLPFVMDYYVRRSDWKFGDIPCRLVLFMFAMNRQGSIIFLTVVAVDRYFRVVHPHHALNKISNWTAAIISCLLWGITVGLTVHLLKKKLLIQNGTANVCISFSICHTFRWHEAMFLLEFFLPLGIILFCSARIIWSLRQRQMDRHAKIKRAITFIMVVAIVFVICFLPSVVVRIHIFWLLHTSGTQNCEVYRSVDLAFFITLSFTYMNSMLDPVVYYFSSPSFPNFFSTLINRCLQRKITGEPDNNRSTSVELTGDPNKTRGAPEALIANSGEPWSPSYLGPTSNNHSKKGHCHQEPASLEKQLGCCIE
UniProtP49019
Protein Data BankN/A
GPCR-HGmod modelP49019
3D structure modelThis predicted structure model is from GPCR-EXP P49019.
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4421
IUPHAR313
DrugBankBE0000836

Ligand

NameCHEMBL559204
Molecular formulaC14H13N3O2S2
IUPAC name3-[thiophen-2-ylmethyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
Molecular weight319.397
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP2.9
SynonymsSCHEMBL4648280
BDBM50414491
Inchi KeyAHGROBOIZXOOSW-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H13N3O2S2/c18-14(19)12-6-13(16-15-12)17(7-10-3-5-20-9-10)8-11-2-1-4-21-11/h1-6,9H,7-8H2,(H,15,16)(H,18,19)
PubChem CID45269912
ChEMBLCHEMBL559204
IUPHARN/A
BindingDB50414491
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
EC50141.0 nMPMID19524438BindingDB
EC50141.25 nMPMID19524438ChEMBL

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