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 H3 receptor
SpeciesRattus norvegicus (Rat)
GeneHrh3
SynonymGPCR97
H3 receptor
H3R
HH3R
DiseaseN/A for non-human GPCRs
Length445
Amino acid sequenceMERAPPDGLMNASGTLAGEAAAAGGARGFSAAWTAVLAALMALLIVATVLGNALVMLAFVADSSLRTQNNFFLLNLAISDFLVGAFCIPLYVPYVLTGRWTFGRGLCKLWLVVDYLLCASSVFNIVLISYDRFLSVTRAVSYRAQQGDTRRAVRKMALVWVLAFLLYGPAILSWEYLSGGSSIPEGHCYAEFFYNWYFLITASTLEFFTPFLSVTFFNLSIYLNIQRRTRLRLDGGREAGPEPPPDAQPSPPPAPPSCWGCWPKGHGEAMPLHRYGVGEAGPGVEAGEAALGGGSGGGAAASPTSSSGSSSRGTERPRSLKRGSKPSASSASLEKRMKMVSQSITQRFRLSRDKKVAKSLAIIVSIFGLCWAPYTLLMIIRAACHGRCIPDYWYETSFWLLWANSAVNPVLYPLCHYSFRRAFTKLLCPQKLKVQPHGSLEQCWK
UniProtQ9QYN8
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4124
IUPHAR264
DrugBankN/A

Ligand

NameCHEMBL1086292
Molecular formulaC24H25N3S2
IUPAC name4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-2-thiophen-2-yl-1,3-thiazole
Molecular weight419.605
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP5.9
SynonymsBDBM50319540
SCHEMBL1574313
6-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-2-(4-methyl-2-thien-2-yl-1,3-thiazol-5-yl)quinoline
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(thiophen-2-yl)thiazole
60399-EP2308873A1
Inchi KeyASTAPGJBBBKTEX-MRXNPFEDSA-N
Inchi IDInChI=1S/C24H25N3S2/c1-16-5-3-12-27(16)13-11-18-7-9-20-19(15-18)8-10-21(26-20)23-17(2)25-24(29-23)22-6-4-14-28-22/h4,6-10,14-16H,3,5,11-13H2,1-2H3/t16-/m1/s1
PubChem CID11640354
ChEMBLCHEMBL1086292
IUPHARN/A
BindingDB50319540
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki4.5 nMPMID20457525BindingDB,ChEMBL

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