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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

NameCHEMBL3696776
Molecular formulaC18H23ClN4O2S
IUPAC name[1-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperidin-4-yl]methanesulfonamide
Molecular weight394.918
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.7
SynonymsUS9056865, A-118
BDBM162991
SCHEMBL15169435
Inchi KeyBOXLEZKOEYHBKG-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H23ClN4O2S/c1-12-7-13(2)18(22-9-12)15-8-17(21-10-16(15)19)23-5-3-14(4-6-23)11-26(20,24)25/h7-10,14H,3-6,11H2,1-2H3,(H2,20,24,25)
PubChem CID89736149
ChEMBLCHEMBL3696776
IUPHARN/A
BindingDB162991
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC5011.1 nM, NoneBindingDB,ChEMBL

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