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-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

NameCHEMBL410694
Molecular formulaC50H62N8O11
IUPAC name(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]amino]-4-amino-4-oxobutanoyl]amino]-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]-4-oxobutanoic acid
Molecular weight951.091
Hydrogen bond acceptor11
Hydrogen bond donor10
XlogP3.6
Synonyms2-{1-[1-(1-{2-carbamoyl-1-[10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl(methylcarboxamido)methylcarboxamido]ethylcarboxamido}-2-carboxyethylcarboxamido)-2-methylbutylcarboxamido]-2-methylbutylcarboxamido}-3-(1H-3-indolyl)propanoic acid
BDBM50285149
Inchi KeyFXHVCSNPUNIJQK-KTUHFWJKSA-N
Inchi IDInChI=1S/C50H62N8O11/c1-6-26(3)42(47(65)56-38(50(68)69)22-31-25-52-35-19-13-12-16-32(31)35)58-48(66)43(27(4)7-2)57-46(64)37(24-40(61)62)54-45(63)36(23-39(51)60)55-49(67)44(53-28(5)59)41-33-17-10-8-14-29(33)20-21-30-15-9-11-18-34(30)41/h8-19,25-27,36-38,41-44,52H,6-7,20-24H2,1-5H3,(H2,51,60)(H,53,59)(H,54,63)(H,55,67)(H,56,65)(H,57,64)(H,58,66)(H,61,62)(H,68,69)/t26-,27-,36-,37-,38-,42-,43-,44+/m0/s1
PubChem CID44304734
ChEMBLCHEMBL410694
IUPHARN/A
BindingDB50285149
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
IC503.0 nM, Bioorg. Med. Chem. Lett., (1995) 5:17:2041BindingDB,ChEMBL

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