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

NameD(2) dopamine receptor
SpeciesBos taurus (Bovine)
GeneDRD2
SynonymDopamine D2 receptor
DiseaseN/A for non-human GPCRs
Length444
Amino acid sequenceMDPLNLSWYDDDPESRNWSRPFNGSEGKADRPPYNYYAMLLTLLIFVIVFGNVLVCMAVSREKALQTTTNYLIVSLAVADLLVATLVMPWVVYLEVVGEWKFSRIHCDIFVTLDVMMCTASILNLCAISIDRYTAVAMPMLYNTRYSSKRRVTVMIAIVWVLSFTISCPMLFGLNNTDQNECIIANPAFVVYSSIVSFYVPFIVTLLVYIKIYIVLRRRRKRVNTKRSSRAFRANLKAPLKGNCTHPEDMKLCTVIMKSNGSFPVNRRRVEAARRAQELEMEMLSSTSPPERTRYSPIPPSHHQLTLPDPSHHGLHSTPDSPAKPEKNGHAKTVNPKIAKIFEIQSMPNGKTRTSLKTMSRRKLSQQKEKKATQMLAIVLGVFIICWLPFFITHILNIHCDCNIPPVLYSAFTWLGYVNSAVNPIIYTTFNIEFRKAFLKILHC
UniProtP20288
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3998
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL60318
Molecular formulaC20H22FN3OS
IUPAC name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one
Molecular weight371.474
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP3.9
Synonyms6-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-3H-benzothiazol-2-one
BDBM50064579
Inchi KeyCGHICUOGCBNVLX-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H22FN3OS/c1-22-18-7-2-15(14-19(18)26-20(22)25)8-9-23-10-12-24(13-11-23)17-5-3-16(21)4-6-17/h2-7,14H,8-13H2,1H3
PubChem CID10809238
ChEMBLCHEMBL60318
IUPHARN/A
BindingDB50064579
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC501000.0 nMPMID9622542BindingDB,ChEMBL

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