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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

NameCHEMBL2369899
Molecular formulaC152H229N39O43S3
IUPAC name(3S)-3-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,5S,7S,10S,18S)-7-(4-aminobutyl)-18-[[(2S)-1-[(2R)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-benzyl-2-(1H-imidazol-4-ylmethyl)-3,6,9,12-tetraoxo-1,4,8,13-tetrazacyclooctadec-10-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight3386.91
Hydrogen bond acceptor50
Hydrogen bond donor45
XlogP-9.7
SynonymsBDBM50024171
Inchi KeyLLLKMCGZZJTFBP-IEHVYXNDSA-N
Inchi IDInChI=1S/C152H229N39O43S3/c1-16-78(8)121(146(228)164-70-117(204)184-120(77(6)7)145(227)163-67-115(202)166-80(10)151(233)190-53-30-40-109(190)127(158)209)186-128(210)79(9)167-147(229)123(82(12)194)187-134(216)95(47-49-112(156)199)172-144(226)110-41-31-54-191(110)152(234)106(61-87-36-24-19-25-37-87)181-131(213)93-39-27-29-52-160-114(201)64-104(139(221)170-92(38-26-28-51-153)126(208)97(58-85-32-20-17-21-33-85)174-137(219)102(168-93)62-89-66-159-74-165-89)178-136(218)100(59-86-34-22-18-23-35-86)177-140(222)105(65-119(206)207)179-132(214)94(46-48-111(155)198)173-149(231)124(83(13)195)188-141(223)101(60-88-42-44-90(197)45-43-88)180-148(230)122(81(11)193)185-118(205)69-162-130(212)98(56-75(2)3)175-133(215)96(50-55-237-15)171-143(225)108(73-236)183-150(232)125(84(14)196)189-142(224)107(71-192)182-135(217)99(57-76(4)5)176-138(220)103(63-113(157)200)169-116(203)68-161-129(211)91(154)72-235/h17-25,32-37,42-45,66,74-84,91-110,120-125,168,192-197,235-236H,16,26-31,38-41,46-65,67-73,153-154H2,1-15H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,209)(H,159,165)(H,160,201)(H,161,211)(H,162,212)(H,163,227)(H,164,228)(H,166,202)(H,167,229)(H,169,203)(H,170,221)(H,171,225)(H,172,226)(H,173,231)(H,174,219)(H,175,215)(H,176,220)(H,177,222)(H,178,218)(H,179,214)(H,180,230)(H,181,213)(H,182,217)(H,183,232)(H,184,204)(H,185,205)(H,186,210)(H,187,216)(H,188,223)(H,189,224)(H,206,207)/t78-,79-,80-,81+,82+,83+,84+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,120-,121-,122-,123-,124-,125-/m0/s1
PubChem CID73346943
ChEMBLCHEMBL2369899
IUPHARN/A
BindingDB50024171
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
ED50377.0 nMPMID11855991ChEMBL
Ki195.0 nMPMID11855991BindingDB,ChEMBL
Relative affinity0.026 %PMID11855991ChEMBL
Relative potency0.031 %PMID11855991ChEMBL

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