Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

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

NameCHEMBL1080735
Molecular formulaC28H24F3N3O2
IUPAC name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
Molecular weight491.514
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP5.4
Synonyms(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(2''-(trifluoromethyl)biphenyl-4-yl)methanone
BDBM50312780
Inchi KeyCZUGKEKGXKWONC-SFHVURJKSA-N
Inchi IDInChI=1S/C28H24F3N3O2/c1-18-17-33(14-15-34(18)27(36)22-11-8-20-12-13-32-25(20)16-22)26(35)21-9-6-19(7-10-21)23-4-2-3-5-24(23)28(29,30)31/h2-13,16,18,32H,14-15,17H2,1H3/t18-/m0/s1
PubChem CID46880630
ChEMBLCHEMBL1080735
IUPHARN/A
BindingDB50312780
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki<10000.0 nMPMID20137933BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417