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GPCR

NameCalcitonin gene-related peptide type 1 receptor
SpeciesRattus norvegicus (Rat)
GeneCalcrl
SynonymCalcitonin receptor-like receptor
CGRP type 1 receptor
CLR (unofficial abbreviation in common use)
CRLR
DiseaseN/A for non-human GPCRs
Length464
Amino acid sequenceMMDKKCTLCFLFLLLLNMALIAAESEEGANQTDLGVTRNKIMTAQYECYQKIMQDPIQQGEGLYCNRTWDGWLCWNDVAAGTESMQYCPDYFQDFDPSEKVTKICDQDGNWFRHPDSNRTWTNYTLCNNSTHEKVKTALNLFYLTIIGHGLSIASLIISLIIFFYFKSLSCQRITLHKNLFFSFVCNSIVTIIHLTAVANNQALVATNPVSCKVSQFIHLYLMGCNYFWMLCEGIYLHTLIVVAVFAEKQHLMWYYFLGWGFPLLPACIHAIARSLYYNDNCWISSDTHLLYIIHGPICAALLVNLFFLLNIVRVLITKLKVTHQAESNLYMKAVRATLILVPLLGIEFVLFPWRPEGKVAEEVYDYVMHILMHYQGLLVSTIFCFFNGEVQAILRRNWNQYKIQFGNGFSHSDALRSASYTVSTISDVQGYSHDCPTEHLNGKSIQDIENVALKPEKMYDLVM
UniProtQ63118
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4755
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL2369457
Molecular formulaC136H224N44O38
IUPAC name(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]butanediamide
Molecular weight3083.56
Hydrogen bond acceptor44
Hydrogen bond donor45
XlogP-11.4
SynonymsBDBM50000746
[Val-Thr-His-Ala-Leu-Ala-Gly-Leu-Leu-Ser-Arg-Ser-Gly-Gly-Val-Val-Lys-Asn-Asn-Phe-Val-Pro-Thr-Asn-Val-Gly-Ser-Lys-Ala-Phe-NH2] hCG
Inchi KeyYLCJVAIEBMLVOQ-FVWMIHOOSA-N
Inchi IDInChI=1S/C136H224N44O38/c1-64(2)47-84(159-99(190)58-152-110(194)71(15)156-111(195)72(16)157-115(199)81(39-30-44-149-135(144)145)161-120(204)87(51-78-55-148-63-155-78)170-133(217)108(75(19)185)179-128(212)102(142)66(5)6)118(202)166-85(48-65(3)4)119(203)173-93(62-183)126(210)163-82(40-31-45-150-136(146)147)117(201)172-91(60-181)113(197)153-56-98(189)151-57-101(192)174-104(68(9)10)131(215)176-105(69(11)12)130(214)164-80(38-27-29-43-138)116(200)168-88(52-95(139)186)122(206)169-89(53-96(140)187)121(205)167-86(50-77-35-24-21-25-36-77)123(207)177-106(70(13)14)134(218)180-46-32-41-94(180)127(211)178-107(74(18)184)132(216)171-90(54-97(141)188)124(208)175-103(67(7)8)129(213)154-59-100(191)160-92(61-182)125(209)162-79(37-26-28-42-137)114(198)158-73(17)112(196)165-83(109(143)193)49-76-33-22-20-23-34-76/h20-25,33-36,55,63-75,79-94,102-108,181-185H,26-32,37-54,56-62,137-138,142H2,1-19H3,(H2,139,186)(H2,140,187)(H2,141,188)(H2,143,193)(H,148,155)(H,151,189)(H,152,194)(H,153,197)(H,154,213)(H,156,195)(H,157,199)(H,158,198)(H,159,190)(H,160,191)(H,161,204)(H,162,209)(H,163,210)(H,164,214)(H,165,196)(H,166,202)(H,167,205)(H,168,200)(H,169,206)(H,170,217)(H,171,216)(H,172,201)(H,173,203)(H,174,192)(H,175,208)(H,176,215)(H,177,207)(H,178,211)(H,179,212)(H4,144,145,149)(H4,146,147,150)/t71-,72-,73-,74+,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,102-,103-,104-,105-,106-,107-,108-/m0/s1
PubChem CID73356026
ChEMBLCHEMBL2369457
IUPHARN/A
BindingDB50000746
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
IC5022.0 nMPMID1319490ChEMBL
IC5033.0 nMPMID1319490BindingDB
Relative affinity11.0 -PMID1319490ChEMBL

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