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I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

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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

NameCHEMBL3938334
Molecular formulaC30H41N9O
IUPAC name5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazine-2-carboxamide
Molecular weight543.72
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP2.7
SynonymsSCHEMBL13491127
Inchi KeyAHQWNOPSANGZRN-JOCHJYFZSA-N
Inchi IDInChI=1S/C30H41N9O/c1-22-21-38(29-24(3)23(2)26(34-35-29)18-25-8-6-5-7-9-25)16-17-39(22)28-20-32-27(19-33-28)30(40)31-10-11-37-14-12-36(4)13-15-37/h5-9,19-20,22H,10-18,21H2,1-4H3,(H,31,40)/t22-/m1/s1
PubChem CID59191629
ChEMBLCHEMBL3938334
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC501000.0 nMNoneChEMBL

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