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

NameEndothelin receptor type B
SpeciesHomo sapiens (Human)
GeneEDNRB
Synonymendothelin B receptor
HSCR2
HSCR
ETB receptor
ET-BR
[ Show all ]
DiseaseArrhythmia
Hypertension
Pulmonary arterial hypertension
Solid tumours
Cancer
[ Show all ]
Length442
Amino acid sequenceMQPPPSLCGRALVALVLACGLSRIWGEERGFPPDRATPLLQTAEIMTPPTKTLWPKGSNASLARSLAPAEVPKGDRTAGSPPRTISPPPCQGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIVIDIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMDYKGSYLRICLLHPVQKTAFMQFYKTAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYNQNDPNRCELLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProtP24530
Protein Data Bank6igl, 6igk, 5xpr, 5x93
GPCR-HGmod modelP24530
3D structure modelThis structure is from PDB ID 6igl.
BioLiPBL0388813, BL0433639, BL0433638, BL0388896, BL0388814
Therapeutic Target DatabaseT92828
ChEMBLCHEMBL1785
IUPHAR220
DrugBankBE0000043

Ligand

NameCHEMBL2163705
Molecular formulaC30H26F3N7O6S
IUPAC nameN-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxyethoxy]pyrimidin-4-yl]-2-phenylethanesulfonamide
Molecular weight669.636
Hydrogen bond acceptor16
Hydrogen bond donor1
XlogP4.4
SynonymsBDBM50395661
Inchi KeyBTPMMVWQHRCMQR-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H26F3N7O6S/c1-43-22-10-5-6-11-23(22)46-24-25(40-47(41,42)17-12-20-8-3-2-4-9-20)38-27(26-34-13-7-14-35-26)39-28(24)44-15-16-45-29-36-18-21(19-37-29)30(31,32)33/h2-11,13-14,18-19H,12,15-17H2,1H3,(H,38,39,40)
PubChem CID71455062
ChEMBLCHEMBL2163705
IUPHARN/A
BindingDB50395661
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50145.0 nMPMID22862294BindingDB,ChEMBL

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