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GPCR

NameHistamine H2 receptor
SpeciesHomo sapiens (Human)
GeneHRH2
SynonymHH2R
H2R
Gastric receptor I
H2 receptor
DiseaseUlcerative colitis
Pain
Peptic ulcer
Gastroesophageal reflux disease
Gastric ulcer
[ Show all ]
Length359
Amino acid sequenceMAPNGTASSFCLDSTACKITITVVLAVLILITVAGNVVVCLAVGLNRRLRNLTNCFIVSLAITDLLLGLLVLPFSAIYQLSCKWSFGKVFCNIYTSLDVMLCTASILNLFMISLDRYCAVMDPLRYPVLVTPVRVAISLVLIWVISITLSFLSIHLGWNSRNETSKGNHTTSKCKVQVNEVYGLVDGLVTFYLPLLIMCITYYRIFKVARDQAKRINHISSWKAATIREHKATVTLAAVMGAFIICWFPYFTAFVYRGLRGDDAINEVLEAIVLWLGYANSALNPILYAALNRDFRTGYQQLFCCRLANRNSHKTSLRSNASQLSRTQSREPRQQEEKPLKLQVWSGTEVTAPQGATDR
UniProtP25021
Protein Data BankN/A
GPCR-HGmod modelP25021
3D structure modelThis predicted structure model is from GPCR-EXP P25021.
BioLiPN/A
Therapeutic Target DatabaseT30985
ChEMBLCHEMBL1941
IUPHAR263
DrugBankBE0000112

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
SynonymsCimetidina
Ulcimet
2984-61-4
CIMETIDINE A/AB
UNII-80061L1WGD
[ 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
N/A N/ADrugBank
IC501.0 nMPMID27876250BindingDB
IC50140.0 nMPMID23466604BindingDB,ChEMBL
IC50180.0 nMPMID18983139ChEMBL
IC50270.0 nMPMID23582449BindingDB,ChEMBL
IC50781.0 nMPMID18588282ChEMBL
IC501000.0 nMPMID26988801, PMID27876250BindingDB,ChEMBL
IC505523.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki70.0 nMPMID24365159BindingDB,ChEMBL
Ki70.79 nMPMID24365159ChEMBL
Ki71.0 nMPMID24365159BindingDB
Ki140.0 nMPMID23466604BindingDB,IUPHAR,ChEMBL
Ki170.0 nMPMID18983139ChEMBL
Ki5431.0 nMDrugMatrix in vitro pharmacology dataChEMBL
pKb5.77 -MedChemComm, (2014) 5:1:72ChEMBL

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