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GPCR

NameOxytocin receptor
SpeciesHomo sapiens (Human)
GeneOXTR
SynonymOTR
OT-R
OT receptor
DiseaseThreatened pre-term labour
Postpartum haemorrhage
Premature ejaculation
Miscarriage
Female sexual dysfunction
[ Show all ]
Length389
Amino acid sequenceMEGALAANWSAEAANASAAPPGAEGNRTAGPPRRNEALARVEVAVLCLILLLALSGNACVLLALRTTRQKHSRLFFFMKHLSIADLVVAVFQVLPQLLWDITFRFYGPDLLCRLVKYLQVVGMFASTYLLLLMSLDRCLAICQPLRSLRRRTDRLAVLATWLGCLVASAPQVHIFSLREVADGVFDCWAVFIQPWGPKAYITWITLAVYIVPVIVLAACYGLISFKIWQNLRLKTAAAAAAEAPEGAAAGDGGRVALARVSSVKLISKAKIRTVKMTFIIVLAFIVCWTPFFFVQMWSVWDANAPKEASAFIIVMLLASLNSCCNPWIYMLFTGHLFHELVQRFLCCSASYLKGRRLGETSASKKSNSSSFVLSHRSSSQRSCSQPSTA
UniProtP30559
Protein Data BankN/A
GPCR-HGmod modelP30559
3D structure modelThis predicted structure model is from GPCR-EXP P30559.
BioLiPN/A
Therapeutic Target DatabaseT84486
ChEMBLCHEMBL2049
IUPHAR369
DrugBankBE0000844

Ligand

NameCHEMBL1790713
Molecular formulaC73H85N11O19S2
IUPAC name(2R)-N-[(2S)-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(10S,13R,16R,19R,22R)-13-(2-amino-2-oxoethyl)-19-[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-22-(4-hydroxyphenyl)-22-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[5.19]pentacosane-10-carbonyl]pyrrolidine-2-carboxamide
Molecular weight1484.66
Hydrogen bond acceptor21
Hydrogen bond donor15
XlogP3.7
SynonymsBDBM50370108
Inchi KeyBBABDJYQAOTGDM-ICAZMPRUSA-N
Inchi IDInChI=1S/C73H85N11O19S2/c1-5-37(2)58-66(97)80-59(38(3)85)67(98)78-51(34-56(74)90)64(95)79-52(36-104-105-72(27-7-6-8-28-72)35-57(91)83-71(4,70(101)82-58)41-16-20-43(87)21-17-41)68(99)84-30-10-12-53(84)65(96)77-50(63(94)81-60(61(75)92)39-13-18-42(86)19-14-39)11-9-29-76-62(93)40-15-24-46-49(31-40)73(103-69(46)100)47-25-22-44(88)32-54(47)102-55-33-45(89)23-26-48(55)73/h13-26,31-33,37-38,50-53,58-60,85-89H,5-12,27-30,34-36H2,1-4H3,(H2,74,90)(H2,75,92)(H,76,93)(H,77,96)(H,78,98)(H,79,95)(H,80,97)(H,81,94)(H,82,101)(H,83,91)/t37-,38-,50+,51-,52-,53-,58-,59-,60+,71-/m1/s1
PubChem CID56668257
ChEMBLCHEMBL1790713
IUPHARN/A
BindingDB50370108
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
Ki6.24 nMPMID12036367BindingDB,ChEMBL

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