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

NameOxytocin receptor
SpeciesRattus norvegicus (Rat)
GeneOxtr
SynonymOT receptor
OT-R
OTR
DiseaseN/A for non-human GPCRs
Length388
Amino acid sequenceMEGTPAANWSVELDLGSGVPPGEEGNRTAGPPQRNEALARVEVAVLCLILFLALSGNACVLLALRTTRHKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLGTWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYVTWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAAEGNDAAGGAGRAALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDVNAPKEASAFIIAMLLASLNSCCNPWIYMLFTGHLFHELVQRFFCCSARYLKGSRPGETSVSKKSNSSTFVLSRRSSSQRSCSQPSSA
UniProtP70536
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL3996
IUPHAR369
DrugBankN/A

Ligand

NameCHEMBL429161
Molecular formulaC47H74N12O12S2
IUPAC name(2S,5R)-1-[(4R,7S,10S,13S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-5-tert-butylpyrrolidine-2-carboxamide
Molecular weight1063.3
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP-0.8
SynonymsBDBM50087281
2N-(1-carbamoylmethylcarbamoyl-3-methylbutyl)-1-[6-amino-12-(sec-butyl)-15-(2-carbamoylethyl)-18-carbamoylmethyl-9-(4-hydroxybenzyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosanylcarbonyl]-5-(tert-butyl)tetrahydro-1H-2-p
Inchi KeyBQAIZCWVMPMKDN-GEYUUAIJSA-N
Inchi IDInChI=1S/C47H74N12O12S2/c1-8-24(4)38-45(70)53-28(13-16-35(49)61)41(66)55-31(19-36(50)62)42(67)57-32(22-73-72-21-27(48)39(64)54-30(43(68)58-38)18-25-9-11-26(60)12-10-25)46(71)59-33(14-15-34(59)47(5,6)7)44(69)56-29(17-23(2)3)40(65)52-20-37(51)63/h9-12,23-24,27-34,38,60H,8,13-22,48H2,1-7H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,70)(H,54,64)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t24-,27+,28-,29-,30-,31-,32-,33-,34+,38-/m0/s1
PubChem CID44282365
ChEMBLCHEMBL429161
IUPHARN/A
BindingDB50087281
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
Ki1430.0 nMPMID10780900BindingDB,ChEMBL

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