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

Name5-hydroxytryptamine receptor 2A
SpeciesHomo sapiens (Human)
GeneHTR2A
Synonym5-HT-2
serotonin receptor 2A
serotonin 5HT-2 receptor
5-HT-2A
5-HT2A receptor
[ Show all ]
DiseaseDepression
Unspecified
Diabetes
Erythropoietic porphyria
Fibromyalgia
[ Show all ]
Length471
Amino acid sequenceMDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV
UniProtP28223
Protein Data Bank6a93, 6a94
GPCR-HGmod modelP28223
3D structure modelThis structure is from PDB ID 6a93.
BioLiPBL0441025,BL0441028, BL0441031, BL0441030,BL0441033, BL0441029,BL0441032, BL0441026, BL0441024,BL0441027
Therapeutic Target DatabaseT32060
ChEMBLCHEMBL224
IUPHAR6
DrugBankBE0000451

Ligand

NameAripiprazole
Molecular formulaC23H27Cl2N3O2
IUPAC name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular weight448.388
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP4.6
SynonymsHMS3657K13
AK-46736
KS-1030
aripiprazol
MLS006011892
[ Show all ]
Inchi KeyCEUORZQYGODEFX-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
PubChem CID60795
ChEMBLCHEMBL1112
IUPHAR34
BindingDB50130293
DrugBankDB01238

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
IC502790.0 nMPMID27173799BindingDB,ChEMBL
Ki0.8 nMPMID21823597BindingDB,ChEMBL
Ki4.0 nMPMID20801650, PMID24831693, PMID26299826BindingDB,ChEMBL
Ki4.0 nMPMID24831693, PMID26299826BindingDB
Ki7.94328 - 31.6228 nMPMID12784105, PMID12629531IUPHAR
Ki8.7 nMPMID12629531, PMID12784105, PMID25343529, PMID26227779, PMID27312422PDSP,BindingDB,ChEMBL
Ki9.0 nM, NoneBindingDB,ChEMBL
Ki9.6 nMPMID21353774BindingDB,ChEMBL
Ki10.0 nMMedChemComm, (2012) 3:5:580ChEMBL
Ki15.85 nMPMID17880057ChEMBL
Ki21.0 nMPMID23279866BindingDB,ChEMBL
Ki35.0 nMPMID12784105PDSP,BindingDB
Ki40.0 nM, NoneBindingDB,ChEMBL
Ki151.356 nMhttp://www.nature.com/tpj/journal/v6/n1/pdf/6500342a.pdfPDSP

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