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

NameCalcitonin receptor
SpeciesRattus norvegicus (Rat)
GeneCalcr
SynonymC1A/C1B
calcitonin receptor
CT receptor
CT-R
CTR
[ Show all ]
DiseaseN/A for non-human GPCRs
Length516
Amino acid sequenceMRFLLLNRFTLLLLLLVSPTPVLQAPTNLTDSGLDQEPFLYLVGRKKLLDAQYKCYDRIQQLPPYEGEGPYCNRTWDGWMCWDDTPAGVMSYQHCPDYFPDFDPTEKVSKYCDENGEWFRHPDSNRTWSNYTLCNAFTPDKLHNAYVLYYLALVGHSMSIAALIASMGIFLFFKNLSCQRVTLHKNMFLTYILNSIIIIIHLVEVVPNGDLVRRDPMHIFHHNTYMWTMQWELSPPLPLSAHEGKMDPHDSEVISCKILHFFHQYMMACNYFWMLCEGIYLHTLIVMAVFTEDQRLRWYYLLGWGFPIVPTIIHAITRAVYYNDNCWLSTETHLLYIIHGPVMAALVVNFFFLLNIVRVLVTKMRQTHEAEAYMYLKAVKATMVLVPLLGIQFVVFPWRPSNKVLGKIYDYLMHSLIHFQGFFVATIYCFCNHEVQVTLKRQWAQFKIQWSHRWGRRRRPTNRVVSAPRAVAFAEPGGLPIYICHQEPRNPPVSNNEGEEGTEMIPMNVIQQDSSA
UniProtP32214
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2204
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL2369915
Molecular formulaC146H244N44O47S2
IUPAC name(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3431.94
Hydrogen bond acceptor54
Hydrogen bond donor52
XlogP-16.8
SynonymsBDBM50110275
CHEMBL409496
Inchi KeyYNPHTODKUNFPBE-PQRPONEFSA-N
Inchi IDInChI=1S/C146H244N44O47S2/c1-18-19-27-82(123(215)179-96(51-77-33-35-79(199)36-34-77)144(236)190-45-26-32-103(190)139(231)169-84(30-24-43-158-146(155)156)126(218)187-114(74(15)196)142(234)178-95(55-107(153)203)134(226)186-113(73(14)195)140(232)161-58-109(205)164-97(60-191)120(212)160-59-110(206)184-116(76(17)198)145(237)189-44-25-31-102(189)117(154)209)165-131(223)92(52-78-56-157-66-162-78)174-127(219)88(47-68(4)5)171-122(214)83(29-21-23-42-148)166-132(224)93(53-105(151)201)175-128(220)89(48-69(6)7)172-125(217)86(38-40-111(207)208)167-124(216)85(37-39-104(150)200)168-135(227)99(62-193)181-129(221)90(49-70(8)9)170-121(213)81(28-20-22-41-147)163-108(204)57-159-119(211)87(46-67(2)3)177-141(233)112(72(12)13)185-138(230)101(65-239)183-143(235)115(75(16)197)188-137(229)100(63-194)182-130(222)91(50-71(10)11)173-133(225)94(54-106(152)202)176-136(228)98(61-192)180-118(210)80(149)64-238/h33-36,56,66-76,80-103,112-116,191-199,238-239H,18-32,37-55,57-65,147-149H2,1-17H3,(H2,150,200)(H2,151,201)(H2,152,202)(H2,153,203)(H2,154,209)(H,157,162)(H,159,211)(H,160,212)(H,161,232)(H,163,204)(H,164,205)(H,165,223)(H,166,224)(H,167,216)(H,168,227)(H,169,231)(H,170,213)(H,171,214)(H,172,217)(H,173,225)(H,174,219)(H,175,220)(H,176,228)(H,177,233)(H,178,234)(H,179,215)(H,180,210)(H,181,221)(H,182,222)(H,183,235)(H,184,206)(H,185,230)(H,186,226)(H,187,218)(H,188,229)(H,207,208)(H4,155,156,158)/t73-,74-,75-,76-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,103-,112+,113+,114+,115+,116+/m1/s1
PubChem CID73352989
ChEMBLCHEMBL2369915
IUPHARN/A
BindingDBN/A
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
IC500.408 nMPMID11855991ChEMBL
Relative affinity92.0 -PMID11855991ChEMBL

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