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 DMFold 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 H4 receptor
SpeciesMus musculus (Mouse)
GeneHrh4
SynonymGPCR105
H4 receptor
H4R
HH4R
DiseaseN/A for non-human GPCRs
Length391
Amino acid sequenceMSESNSTGILPPAAQVPLAFLMSSFAFAIMVGNAVVILAFVVDRNLRHRSNYFFLNLAISDFLVGLISIPLYIPHVLFNWNFGSGICMFWLITDYLLCTASVYNIVLISYDRYQSVSNAVSYRAQHTGIMKIVAQMVAVWILAFLVNGPMILASDSWKNSTNTKDCEPGFVTEWYILTITMLLEFLLPVISVAYFNVQIYWSLWKRRALSRCPSHAGFSTTSSSASGHLHRAGVACRTSNPGLKESAASRHSESPRRKSSILVSLRTHMNSSITAFKVGSFWRSESAALRQREYAELLRGRKLARSLAILLSAFAICWAPYCLFTIVLSTYPRTERPKSVWYSIAFWLQWFNSFVNPFLYPLCHRRFQKAFWKILCVTKQPALSQNQSVSS
UniProtQ91ZY2
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL5657
IUPHAR265
DrugBankN/A

Ligand

NameCHEMBL1081680
Molecular formulaC16H25N5
IUPAC name4-[(3R)-3-aminopyrrolidin-1-yl]spiro[6,7-dihydro-5H-quinazoline-8,1'-cyclopentane]-2-amine
Molecular weight287.411
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP2.2
SynonymsBDBM50415771
SCHEMBL603650
Inchi KeyVYKIJFGQXTUGSK-LLVKDONJSA-N
Inchi IDInChI=1S/C16H25N5/c17-11-5-9-21(10-11)14-12-4-3-8-16(6-1-2-7-16)13(12)19-15(18)20-14/h11H,1-10,17H2,(H2,18,19,20)/t11-/m1/s1
PubChem CID44231733
ChEMBLCHEMBL1081680
IUPHARN/A
BindingDB50415771
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
pKb7.82 -PMID20171098ChEMBL

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218