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

NameAlpha-1A adrenergic receptor
SpeciesRattus norvegicus (Rat)
GeneAdra1a
Synonymalpha1c
alpha1A-adrenoceptor
alpha1a
Alpha-1C adrenergic receptor
Alpha-1A adrenoreceptor
[ Show all ]
DiseaseN/A for non-human GPCRs
Length466
Amino acid sequenceMVLLSENASEGSNCTHPPAPVNISKAILLGVILGGLIIFGVLGNILVILSVACHRHLHSVTHYYIVNLAVADLLLTSTVLPFSAIFEILGYWAFGRVFCNIWAAVDVLCCTASIMGLCIISIDRYIGVSYPLRYPTIVTQRRGVRALLCVWVLSLVISIGPLFGWRQPAPEDETICQINEEPGYVLFSALGSFYVPLAIILVMYCRVYVVAKRESRGLKSGLKTDKSDSEQVTLRIHRKNVPAEGGGVSSAKNKTHFSVRLLKFSREKKAAKTLGIVVGCFVLCWLPFFLVMPIGSFFPDFKPSETVFKIVFWLGYLNSCINPIIYPCSSQEFKKAFQNVLRIQCLRRRQSSKHALGYTLHPPSQALEGQHRDMVRIPVGSGETFYKISKTDGVCEWKFFSSMPQGSARITVPKDQSACTTARVRSKSFLQVCCCVGSSAPRPEENHQVPTIKIHTISLGENGEEV
UniProtP43140
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL319
IUPHAR22
DrugBankN/A

Ligand

NameCHEMBL313990
Molecular formulaC23H24ClN3O5S
IUPAC name3-[1-[4-(5-chloro-1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]piperidin-4-yl]-1,3-benzoxazol-2-one
Molecular weight489.971
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.6
SynonymsSCHEMBL8674332
BDBM50071647
L017608
3-{1-[4-(5-Chloro-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyl]-piperidin-4-yl}-3H-benzooxazol-2-one
Inchi KeyCAQYVHKVLYTXRT-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H24ClN3O5S/c24-16-7-8-21-18(15-16)22(28)26(33(21,30)31)12-4-3-11-25-13-9-17(10-14-25)27-19-5-1-2-6-20(19)32-23(27)29/h1-2,5-8,15,17H,3-4,9-14H2
PubChem CID9913449
ChEMBLCHEMBL313990
IUPHARN/A
BindingDB50071647
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kb2.0 nMPMID9873563ChEMBL
Kb110.0 nMPMID9873563ChEMBL

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