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

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GPCR

NameSmoothened homolog
SpeciesHomo sapiens (Human)
GeneSMO
SynonymProtein Gx
smoothened, frizzled class receptor
bnb
FZD11
SMO
[ Show all ]
DiseaseN/A
Length787
Amino acid sequenceMAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDEPKRIKKSKMIAKAFSKRHELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDISVTPVATPVPPEEQANLWLVEAEISPELQKRLGRKKKRRKRKKEVCPLAPPPELHPPAPAPSTIPRLPQLPRQKCLVAAGAWGAGDSCRQGAWTLVSNPFCPEPSPPQDPFLPSAPAPVAWAHGRRQGLGPIHSRTNLMDTELMDADSDF
UniProtQ99835
Protein Data Bank5v56, 5l7d, 5l7i, 4qim, 5v57, 4n4w, 4qin, 4o9r, 4jkv
GPCR-HGmod modelN/A
3D structure modelThis structure is from PDB ID 5v56.
BioLiPBL0352217,BL0352218, BL0352216, BL0379427,BL0379429, BL0379428,BL0379430, BL0283867, BL0379431,BL0379433, BL0379432,BL0379434, BL0267120, BL0267121, BL0283868, BL0270837, BL0243904,BL0243905, BL0352219,BL0352220
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5971
IUPHAR239
DrugBankBE0004659

Ligand

NameCID 56666585
Molecular formulaC17H19N3O4
IUPAC namemethyl 1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
Molecular weight329.356
Hydrogen bond acceptor4
Hydrogen bond donor0
XlogP1.0
SynonymsN/A
Inchi KeyABSXSBIPMOKZJJ-AMIUJLCOSA-N
Inchi IDInChI=1S/C17H19N3O4/c1-24-17(23)18-7-8-19-14(10-18)15(21)20(16(19)22)13-9-12(13)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?/m1/s1
PubChem CID56666585
ChEMBLCHEMBL1808156
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50<1500.0 nMPMID21737272ChEMBL

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