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 ●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-1 receptor
SpeciesBos taurus (Bovine)
GeneEDNRA
SynonymEndothelin receptor type A {ECO:0000250|UniProtKB:P25101}
ET-A
ET-AR
DiseaseN/A for non-human GPCRs
Length427
Amino acid sequenceMETFWLRLSFWVALVGGVISDNPESYSTNLSIHVDSVATFHGTELSFVVTTHQPTNLALPSNGSMHNYCPQQTKITSAFKYINTVISCTIFIVGMVGNATLLRIIYQNKCMRNGPNALIASLALGDLIYVVIDLPINVFKLLAGRWPFEQNDFGVFLCKLFPFLQKSSVGITVLNLCALSVDRYRAVASWSRVQGIGIPLVTAIEIVSIWILSFILAIPEAIGFVMVPFEYKGAQHRTCMLNATSKFMEFYQDVKDWWLFGFYFCMPLVCTAIFYTLMTCEMLNRRNGSLRIALSEHLKQRREVAKTVFCLVVIFALCWFPLHLSRILKKTVYDEMDTNRCELLSFLLLMDYIGINLATMNSCINPIALYFVSKKFKNCFQSCLCCCCYQSKSLMTSVPMNGTSIQWKNHEQNNHNTERSSHKDSIN
UniProtP21450
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2806
IUPHARN/A
DrugBankN/A

Ligand

NameCID 44378080
Molecular formulaC105H116N22O23
IUPAC name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,12R,15S,18R,25R,28R)-18-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20,23,27-nonaoxo-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontane-25-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
Molecular weight2054.21
Hydrogen bond acceptor24
Hydrogen bond donor24
XlogP3.2
SynonymsN/A
Inchi KeyINRZBRHSRNSXKF-DZBITMGJSA-N
Inchi IDInChI=1S/C105H116N22O23/c1-56-104(148)127-37-15-26-85(127)102(146)124-83(49-88(133)111-53-89(134)115-81(47-86(106)131)99(143)120-79(45-66-51-110-73-25-14-12-23-71(66)73)98(142)122-80(46-67-52-108-55-113-67)92(136)112-54-90(135)126-91(57(2)128)103(147)114-56)101(145)121-78(44-65-50-109-72-24-13-11-22-70(65)72)97(141)118-74(39-58-16-5-3-6-17-58)93(137)116-75(40-59-18-7-4-8-19-59)95(139)123-82(48-87(107)132)100(144)119-76(41-60-28-33-68(129)34-29-60)94(138)117-77(42-61-30-35-69(130)36-31-61)96(140)125-84(105(149)150)43-62-27-32-63-20-9-10-21-64(63)38-62/h3-14,16-25,27-36,38,50-52,55-57,74-85,91,109-110,128-130H,15,26,37,39-49,53-54H2,1-2H3,(H2,106,131)(H2,107,132)(H,108,113)(H,111,133)(H,112,136)(H,114,147)(H,115,134)(H,116,137)(H,117,138)(H,118,141)(H,119,144)(H,120,143)(H,121,145)(H,122,142)(H,123,139)(H,124,146)(H,125,140)(H,126,135)(H,149,150)/t56-,57+,74-,75-,76-,77-,78-,79-,80+,81+,82-,83+,84+,85+,91+/m0/s1
PubChem CID44378080
ChEMBLCHEMBL438745
IUPHARN/A
BindingDB50289112
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
IC50<440.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:7:775BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417