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GPCR

NameEndothelin-1 receptor
SpeciesHomo sapiens (Human)
GeneEDNRA
SynonymET-A
ETA-R
hET-AR
ETA receptor
ENDOR
[ Show all ]
DiseaseVasospasm following subarachnoid hemorrhage
Hormone refractory prostate cancer
Hormone resistant prostate cancer
Hypertension
Hypotension
[ Show all ]
Length427
Amino acid sequenceMETLCLRASFWLALVGCVISDNPERYSTNLSNHVDDFTTFRGTELSFLVTTHQPTNLVLPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFDHNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYRGEQHKTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYNEMDKNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHDQNNHNTDRSSHKDSMN
UniProtP25101
Protein Data BankN/A
GPCR-HGmod modelP25101
3D structure modelThis predicted structure model is from GPCR-EXP P25101.
BioLiPN/A
Therapeutic Target DatabaseT23499
ChEMBLCHEMBL252
IUPHAR219
DrugBankBE0000521

Ligand

NameCHEMBL323331
Molecular formulaC51H67N7O10
IUPAC name(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3,3-diphenyl-2-(propanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
Molecular weight938.136
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP6.6
SynonymsBDBM50032184
(S)-N-((1S,2S)-1-{(1S,2S)-1-[(S)-1-Carboxy-2-(1H-indol-3-yl)-ethylcarbamoyl]-2-methyl-butylcarbamoyl}-2-methyl-butyl)-3-[(S)-2-((S)-3,3-diphenyl-2-propionylamino-propionylamino)-4-methyl-pentanoylamino]-succinamic acid
Inchi KeyASPXCZHJJMKYNZ-LCHPGPOGSA-N
Inchi IDInChI=1S/C51H67N7O10/c1-8-30(6)43(48(64)55-39(51(67)68)26-34-28-52-36-24-18-17-23-35(34)36)58-49(65)44(31(7)9-2)57-47(63)38(27-41(60)61)53-46(62)37(25-29(4)5)54-50(66)45(56-40(59)10-3)42(32-19-13-11-14-20-32)33-21-15-12-16-22-33/h11-24,28-31,37-39,42-45,52H,8-10,25-27H2,1-7H3,(H,53,62)(H,54,66)(H,55,64)(H,56,59)(H,57,63)(H,58,65)(H,60,61)(H,67,68)/t30-,31-,37-,38-,39-,43-,44-,45-/m0/s1
PubChem CID44327659
ChEMBLCHEMBL323331
IUPHARN/A
BindingDB50032184
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
IC50230.0 nMPMID7636842BindingDB,ChEMBL
IC501000.0 nMPMID7636842BindingDB,ChEMBL

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