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GPCR

NameHistamine H2 receptor
SpeciesCavia porcellus (Guinea pig)
GeneHRH2
SynonymGastric receptor I
H2R
HH2R
DiseaseN/A for non-human GPCRs
Length359
Amino acid sequenceMAFNGTVPSFCMDFTVYKVTISVILIILILVTVAGNVVVCLAVGLNRRLRSLTNCFIVSLAVTDLLLGLLVLPFSAIYQLSCKWSFSKVFCNIYTSLDVMLCTASILNLFMISLDRYCAVTDPLRYPVLITPARVAISLVFIWVISITLSFLSIHLGWNSRNETSKDNDTIVKCKVQVNEVYGLVDGLVTFYLPLLIMCITYFRIFKIAREQARRINHIGSWKAATIREHKATVTLAAVMGAFIICWFPYFTVFVYRGLKGDDAVNEVFEDVVLWLGYANSALNPILYAALNRDFRTAYHQLFCCRLASHNSHETSLRLNNSQLNRSQCQEPRWQEDKPLNLQVWSGTEVTAPQGATNR
UniProtP47747
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2882
IUPHARN/A
DrugBankN/A

Ligand

Namecimetidine
Molecular formulaC10H16N6S
IUPAC name1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
Molecular weight252.34
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP0.4
SynonymsSR-01000075260
Cimetag
ST24048532
2-methylamino-2-[2-(5-methyl-1H-4-imidazolylmethylsulfanyl)ethylamino]-(Z)-1-imino cyanide(cimetidine)
Cimetidine 1.0 mg/ml in Methanol
[ Show all ]
Inchi KeyAQIXAKUUQRKLND-UHFFFAOYSA-N
Inchi IDInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
PubChem CID2756
ChEMBLCHEMBL30
IUPHAR1231
BindingDB50103595, 22889, 50403559
DrugBankDB00501

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
-Log KB6.1 %PMID2894467ChEMBL
-Log KB6.1 -PMID2885416, PMID3941412ChEMBL
-Log KB6.31 -PMID6121913ChEMBL
Antagonism<1.0 -PMID6116806ChEMBL
ED502.7e-06 MPMID2888895ChEMBL
IC503.7 nMN/ABindingDB
IC503.7 ug.mL-1Bioorg. Med. Chem. Lett., (1996) 6:15:1795ChEMBL
IC501020.0 nMPMID20875743BindingDB,ChEMBL
Inhibition43.0 %PMID7904648, PMID10425101ChEMBL
KB6.3e-07 -PMID2866245ChEMBL
KB7.9e-07 -PMID1967317ChEMBL
Kb470.0 nMPMID6142117ChEMBL
Kb630.0 nMPMID2878075, PMID6131126ChEMBL
Kb790.0 nMPMID17751ChEMBL
Kb7.9e+11 nMPMID6131126ChEMBL
Kd263.03 nMPMID1352351BindingDB,ChEMBL
Kd371.54 nMPMID3806596ChEMBL
Kd372.0 nMPMID3806596BindingDB
Kd398.11 nMPMID3806596BindingDB,ChEMBL
Kd954.99 nMPMID3806596ChEMBL
Kd955.0 nMPMID3806596BindingDB
Kd1000.0 nMPMID12729649BindingDB,ChEMBL
Ki302.0 nMPMID1613748ChEMBL
Ki470.0 nMPMID6135157PDSP,BindingDB
Ki501.19 nMPMID6121913, PMID6131129BindingDB,ChEMBL
pKB6.4 -PMID1613748ChEMBL
Potency ratio36.8 -PMID6116806ChEMBL

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