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GPCR

NameEndothelin-1 receptor
SpeciesSus scrofa (Pig)
GeneEDNRA
SynonymEndothelin receptor type A {ECO:0000250|UniProtKB:P25101}
ET-A
ET-AR
DiseaseN/A for non-human GPCRs
Length427
Amino acid sequenceMETFCFRVSFWVALLGCVISDNPESHSTNLSTHVDDFTTFRGTEFSLVVTTHRPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFENHDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGEEHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN
UniProtQ29010
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4130
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL170663
Molecular formulaC30H36BrN7O6S
IUPAC nameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
Molecular weight702.625
Hydrogen bond acceptor13
Hydrogen bond donor3
XlogP5.4
SynonymsBDBM50107555
N-[2-[2-(Methylamino)ethylamino]-5-(2-methoxyphenoxy)-6-[2-(5-bromo-2-pyrimidinyloxy)ethoxy]-4-pyrimidinyl]-4-(tert-butyl)benzenesulfonamide
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(2-methoxy-phenoxy)-2-(2-methylamino-ethylamino)-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
Inchi KeyDMALCJGUOHYOMN-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H36BrN7O6S/c1-30(2,3)20-10-12-22(13-11-20)45(39,40)38-26-25(44-24-9-7-6-8-23(24)41-5)27(37-28(36-26)33-15-14-32-4)42-16-17-43-29-34-18-21(31)19-35-29/h6-13,18-19,32H,14-17H2,1-5H3,(H2,33,36,37,38)
PubChem CID44380772
ChEMBLCHEMBL170663
IUPHARN/A
BindingDB50107555
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.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50<10.0 nMPMID11738578BindingDB,ChEMBL

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