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 receptor type B
SpeciesBos taurus (Bovine)
GeneEDNRB
SynonymEndothelin receptor non-selective type
ET-B
ET-BR
DiseaseN/A for non-human GPCRs
Length441
Amino acid sequenceMQPLPSLCGRALVALILACGVAGIQAEEREFPPAGATQPLPGTGEMMETPTETSWPGRSNASDPRSSATPQIPRGGRMAGIPPRTPPPCDGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLRIIYKNKCMRNGPNILIASLALGDLLHIIIDIPINTYKLLAKDWPFGVEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAVGFDIITSDHIGNKLRICLLHPTQKTAFMQFYKTAKDWWLFSFYFCLPLAITALFYTLMTCEMLRKKSGMQIALNDHLKQRREVAKTVFCLVLVFALCWLPLHLSRILKLTLYDQHDPRRCEFLSFLLVLDYIGINMASLNSCINPIALYLVSKRFKNCFKSCLCCWCQSFEEKQSLEEKQSCLKFKANDHGYDNFRSSNKYSSS
UniProtP28088
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4401
IUPHARN/A
DrugBankN/A

Ligand

NameCID 44378170
Molecular formulaC95H110N22O23
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]propanoic acid
Molecular weight1928.06
Hydrogen bond acceptor24
Hydrogen bond donor24
XlogP0.3
SynonymsN/A
Inchi KeyBVOLIQCHZUAVOJ-KOOBXUPWSA-N
Inchi IDInChI=1S/C95H110N22O23/c1-49-94(138)117-32-14-23-75(117)92(136)115-74(42-78(123)101-46-79(124)106-72(40-76(96)121)89(133)111-70(38-57-44-100-64-22-13-11-20-62(57)64)88(132)113-71(39-58-45-98-48-103-58)82(126)102-47-80(125)116-81(51(3)118)93(137)104-49)91(135)112-69(37-56-43-99-63-21-12-10-19-61(56)63)87(131)109-66(33-52-15-6-4-7-16-52)84(128)108-67(34-53-17-8-5-9-18-53)86(130)114-73(41-77(97)122)90(134)110-68(36-55-26-30-60(120)31-27-55)85(129)107-65(83(127)105-50(2)95(139)140)35-54-24-28-59(119)29-25-54/h4-13,15-22,24-31,43-45,48-51,65-75,81,99-100,118-120H,14,23,32-42,46-47H2,1-3H3,(H2,96,121)(H2,97,122)(H,98,103)(H,101,123)(H,102,126)(H,104,137)(H,105,127)(H,106,124)(H,107,129)(H,108,128)(H,109,131)(H,110,134)(H,111,133)(H,112,135)(H,113,132)(H,114,130)(H,115,136)(H,116,125)(H,139,140)/t49-,50+,51+,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,81+/m0/s1
PubChem CID44378170
ChEMBLCHEMBL414131
IUPHARN/A
BindingDB50289110
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
IC50470.0 nM, Bioorg. Med. Chem. Lett., (1996) 6:7:775BindingDB,ChEMBL

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