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GPCR

NameSphingosine 1-phosphate receptor 1
SpeciesHomo sapiens (Human)
GeneS1PR1
SynonymSphingosine 1-phosphate receptor Edg-1
S1P1 receptor
S1P1
S1P receptor Edg-1
S1P receptor 1
[ Show all ]
DiseaseImmune disorder
Macular degeneration
Hepatocellular carcinoma; Multiple scierosis
Multiple scierosis
Primary progressive multiple sclerosis
[ Show all ]
Length382
Amino acid sequenceMGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProtP21453
Protein Data Bank3v2w
GPCR-HGmod modelP21453
3D structure modelThis structure is from PDB ID 3v2w.
BioLiPBL0214678
Therapeutic Target DatabaseT13852
ChEMBLCHEMBL4333
IUPHAR275
DrugBankN/A

Ligand

NameCHEMBL1087911
Molecular formulaC24H33N5O
IUPAC name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxamide
Molecular weight407.562
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.2
SynonymsATFKFGZTHOJXBN-UHFFFAOYSA-N
6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-((dimethylamino)methyl)phenyl)pyrimidine-4-carboxamide
BDBM50313345
SCHEMBL3024385
6-[cyclohexyl(cyclopropylmethyl)amino]-N-{4-[(dimethylamino)methyl]phenyl}pyrimidine-4-carboxamide
Inchi KeyATFKFGZTHOJXBN-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H33N5O/c1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
PubChem CID25182921
ChEMBLCHEMBL1087911
IUPHARN/A
BindingDB50313345
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC50104.0 nM, PMID20149651, NoneBindingDB,ChEMBL
Ki51.0 nM, NoneBindingDB,ChEMBL

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