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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

NameCHEMBL474892
Molecular formulaC28H24F3N3OS
IUPAC name3-methyl-N-[(2R)-2-(1,3-thiazol-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
Molecular weight507.575
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP6.1
SynonymsBDBM50277189
(R)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl)-4''-(trifluoromethyl)biphenyl-2-carboxamide
Inchi KeyBDOBNHGYFGVFDD-HSZRJFAPSA-N
Inchi IDInChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m1/s1
PubChem CID25211677
ChEMBLCHEMBL474892
IUPHARN/A
BindingDB50277189
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50770.0 nMPMID19091559BindingDB,ChEMBL

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