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GPCR

NameCalcitonin receptor
SpeciesHomo sapiens (Human)
GeneCALCR
SynonymCTRI1-
CTR2
CTR
CT-R
CT receptor
[ Show all ]
DiseasePain; Postmenopausal osteoporosis
Paget's disease
Hypertension
Osteoporosis
Length508
Amino acid sequenceMQFSGEKISGQRDLQKSKMRFTFTSRCLALFLLLNHPTPILPAFSNQTYPTIEPKPFLYVVGRKKMMDAQYKCYDRMQQLPAYQGEGPYCNRTWDGWLCWDDTPAGVLSYQFCPDYFPDFDPSEKVTKYCDEKGVWFKHPENNRTWSNYTMCNAFTPEKLKNAYVLYYLAIVGHSLSIFTLVISLGIFVFFRKLTTIFPLNWKYRKALSLGCQRVTLHKNMFLTYILNSMIIIIHLVEVVPNGELVRRDPVSCKILHFFHQYMMACNYFWMLCEGIYLHTLIVVAVFTEKQRLRWYYLLGWGFPLVPTTIHAITRAVYFNDNCWLSVETHLLYIIHGPVMAALVVNFFFLLNIVRVLVTKMRETHEAESHMYLKAVKATMILVPLLGIQFVVFPWRPSNKMLGKIYDYVMHSLIHFQGFFVATIYCFCNNEVQTTVKRQWAQFKIQWNQRWGRRPSNRSARAAAAAAEAGDIPIYICHQEPRNEPANNQGEESAEIIPLNIIEQESSA
UniProtP30988
Protein Data Bank6niy, 5ii0
GPCR-HGmod modelP30988
3D structure modelThis structure is from PDB ID 6niy.
BioLiPBL0346076,BL0346077,BL0346078, BL0438754
Therapeutic Target DatabaseT32247
ChEMBLCHEMBL1832
IUPHAR43
DrugBankN/A

Ligand

NameCHEMBL2369895
Molecular formulaC144H241N43O48S2
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-[[(3S,6S,9S,12S,19S)-9-(4-aminobutyl)-19-[[(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]carbamoyl]-3-(3-amino-3-oxopropyl)-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacyclononadec-12-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3406.89
Hydrogen bond acceptor54
Hydrogen bond donor52
XlogP-18.7
SynonymsBDBM50110268
CHEMBL437161
CSNLSTCVLGKLSQELc[DKLQK]YPRTNTGSGTP-amide
Inchi KeyPPKRHPCXCVMULC-IFCDPWAYSA-N
Inchi IDInChI=1S/C144H241N43O48S2/c1-65(2)47-85(174-139(231)110(70(11)12)182-136(228)98(64-237)180-141(233)113(73(15)194)185-135(227)97(62-191)179-129(221)89(51-69(9)10)171-130(222)90(53-103(150)199)172-134(226)95(60-189)177-116(208)77(147)63-236)117(209)157-56-106(202)160-78(25-17-19-41-145)119(211)168-88(50-68(7)8)128(220)178-96(61-190)133(225)166-83(36-39-102(149)198)123(215)164-84(37-40-109(205)206)124(216)170-87(49-67(5)6)127(219)173-92-55-105(201)155-43-21-27-80(162-122(214)82(35-38-101(148)197)165-126(218)86(48-66(3)4)169-120(212)79(163-131(92)223)26-18-20-42-146)121(213)176-93(52-75-31-33-76(196)34-32-75)142(234)187-46-24-30-100(187)137(229)167-81(28-22-44-156-144(153)154)125(217)184-112(72(14)193)140(232)175-91(54-104(151)200)132(224)183-111(71(13)192)138(230)159-57-107(203)161-94(59-188)118(210)158-58-108(204)181-114(74(16)195)143(235)186-45-23-29-99(186)115(152)207/h31-34,65-74,77-100,110-114,188-196,236-237H,17-30,35-64,145-147H2,1-16H3,(H2,148,197)(H2,149,198)(H2,150,199)(H2,151,200)(H2,152,207)(H,155,201)(H,157,209)(H,158,210)(H,159,230)(H,160,202)(H,161,203)(H,162,214)(H,163,223)(H,164,215)(H,165,218)(H,166,225)(H,167,229)(H,168,211)(H,169,212)(H,170,216)(H,171,222)(H,172,226)(H,173,219)(H,174,231)(H,175,232)(H,176,213)(H,177,208)(H,178,220)(H,179,221)(H,180,233)(H,181,204)(H,182,228)(H,183,224)(H,184,217)(H,185,227)(H,205,206)(H4,153,154,156)/t71-,72-,73-,74-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100-,110+,111+,112+,113+,114+/m1/s1
PubChem CID73351528
ChEMBLCHEMBL2369895
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
ED500.091 nMPMID11855991ChEMBL
Ki0.023 nMPMID11855991ChEMBL
Relative affinity220.0 %PMID11855991ChEMBL
Relative potency130.0 %PMID11855991ChEMBL

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