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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

NameCHEMBL9141
Molecular formulaC24H28N2O6
IUPAC name(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
Molecular weight440.496
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP0.6
Synonyms(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-propylcarbamoylmethyl-pyrrolidine-3-carboxylic acid
BDBM50050979
Inchi KeyAIVZWVQMNJFOIL-OFAXGOBFSA-N
Inchi IDInChI=1S/C24H28N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h4-9,11,18,22-23H,3,10,12-14H2,1-2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m0/s1
PubChem CID10599230
ChEMBLCHEMBL9141
IUPHARN/A
BindingDB50050979
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
IC50579.0 nMPMID8676339BindingDB,ChEMBL

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