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GPCR

NameSmoothened homolog
SpeciesHomo sapiens (Human)
GeneSMO
Synonymsmoothened, frizzled class receptor
smoothened
SMOH
SMO
Protein Gx
[ Show all ]
DiseaseN/A
Length787
Amino acid sequenceMAAARPARGPELPLLGLLLLLLLGDPGRGAASSGNATGPGPRSAGGSARRSAAVTGPPPPLSHCGRAAPCEPLRYNVCLGSVLPYGATSTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDRFPEGCTNEVQNIKFNSSGQCEVPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRLGEPTSNETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQVDGDSVSGICFVGYKNYRYRAGFVLAPIGLVLIVGGYFLIRGVMTLFSIKSNHPGLLSEKAASKINETMLRLGIFGFLAFGFVLITFSCHFYDFFNQAEWERSFRDYVLCQANVTIGLPTKQPIPDCEIKNRPSLLVEKINLFAMFGTGIAMSTWVWTKATLLIWRRTWCRLTGQSDDEPKRIKKSKMIAKAFSKRHELLQNPGQELSFSMHTVSHDGPVAGLAFDLNEPSADVSSAWAQHVTKMVARRGAILPQDISVTPVATPVPPEEQANLWLVEAEISPELQKRLGRKKKRRKRKKEVCPLAPPPELHPPAPAPSTIPRLPQLPRQKCLVAAGAWGAGDSCRQGAWTLVSNPFCPEPSPPQDPFLPSAPAPVAWAHGRRQGLGPIHSRTNLMDTELMDADSDF
UniProtQ99835
Protein Data Bank4jkv, 4n4w, 4o9r, 4qim, 4qin, 5l7d, 5l7i, 5v56, 5v57
GPCR-HGmod modelN/A
3D structure modelThis structure is from PDB ID 4jkv.
BioLiPBL0352216, BL0270837, BL0267121, BL0267120, BL0243904,BL0243905, BL0283868, BL0283867, BL0352217,BL0352218, BL0352219,BL0352220, BL0379427,BL0379429, BL0379428,BL0379430, BL0379431,BL0379433, BL0379432,BL0379434
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5971
IUPHAR239
DrugBankBE0004659

Ligand

NameCHEMBL3953149
Molecular formulaC25H30N6O2
IUPAC name[6-[(3R)-4-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-3-methylpiperazin-1-yl]-4,5-dimethylpyridazin-3-yl]-phenylmethanone
Molecular weight446.555
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP2.7
SynonymsSCHEMBL13491004
Inchi KeyBHESAMQTYCUTJD-MRXNPFEDSA-N
Inchi IDInChI=1S/C25H30N6O2/c1-16-15-30(11-12-31(16)21-14-26-20(13-27-21)25(4,5)33)24-18(3)17(2)22(28-29-24)23(32)19-9-7-6-8-10-19/h6-10,13-14,16,33H,11-12,15H2,1-5H3/t16-/m1/s1
PubChem CID59191633
ChEMBLCHEMBL3953149
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
IC50100.0 nMNoneChEMBL

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