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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 ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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GPCR

NameSmoothened homolog
SpeciesMus musculus (Mouse)
GeneSmo
Synonymsmoothened
SMOH
SMO
FZD11
frizzled family member 11
[ Show all ]
DiseaseN/A for non-human GPCRs
Length793
Amino acid sequenceMAAGRPVRGPELAPRRLLQLLLLVLLGGPGRGAALSGNVTGPGPHSASGSSRRDVPVTSPPPPLLSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKKPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGHSDDEPKRIKKSKMIAKAFSKRRELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDVSVTPVATPVPPEEQANMWLVEAEISPELEKRLGRKKKRRKRKKEVCPLRPAPELHHSAPVPATSAVPRLPQLPRQKCLVAANAWGTGESCRQGAWTLVSNPFCPEPSPHQDPFLPGASAPRVWAQGRLQGLGSIHSRTNLMEAEILDADSDF
UniProtP56726
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL6080
IUPHAR239
DrugBankN/A

Ligand

NameCHEMBL3971451
Molecular formulaC23H24N2O5
IUPAC name4-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoic acid
Molecular weight408.454
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP4.3
Synonyms4-(1-hexyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoic acid
BDBM50196081
SCHEMBL6128980
AXXMRDVYSRUCIM-UHFFFAOYSA-N
Inchi KeyAXXMRDVYSRUCIM-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)
PubChem CID57331381
ChEMBLCHEMBL3971451
IUPHARN/A
BindingDB50196081
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50600.0 nMPMID27429255BindingDB,ChEMBL
FC0.05 -PMID27429255ChEMBL
FC0.26 -PMID27429255ChEMBL
FC0.92 -PMID27429255ChEMBL
FC0.98 -PMID27429255ChEMBL
FC1.63 -PMID27429255ChEMBL
Inhibition26.0 %PMID27429255ChEMBL
max activation137.0 %PMID27429255ChEMBL
Ratio EC502.0 -PMID27429255ChEMBL

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