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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

NameCHEMBL1082386
Molecular formulaC26H21N5O
IUPAC name3-[4-(4-benzoylpiperazin-1-yl)phthalazin-1-yl]benzonitrile
Molecular weight419.488
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.9
Synonyms3-(4-(4-benzoylpiperazin-1-yl)phthalazin-1-yl)benzonitrile
BDBM50320351
Inchi KeyAMQWUBPMEUNWCK-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H21N5O/c27-18-19-7-6-10-21(17-19)24-22-11-4-5-12-23(22)25(29-28-24)30-13-15-31(16-14-30)26(32)20-8-2-1-3-9-20/h1-12,17H,13-16H2
PubChem CID46891103
ChEMBLCHEMBL1082386
IUPHARN/A
BindingDB50320351
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50212.0 nMPMID20493695BindingDB,ChEMBL

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