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 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

NameCHEMBL525571
Molecular formulaC139H230N44O38
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-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]butanediamide
Molecular weight3125.64
Hydrogen bond acceptor44
Hydrogen bond donor47
XlogP-9.3
SynonymsVal(8)-phe(37)-cgrp
8-Val-37-phe-calcitonin gene-related peptide
CGRP-(8-37)
BDBM50000743
Hcgrp (8-37)
[ Show all ]
Inchi KeyNDACAFBDTQIYCQ-YVQXRMNASA-N
Inchi IDInChI=1S/C139H230N44O38/c1-66(2)48-86(161-102(193)60-155-113(197)74(17)159-120(204)87(49-67(3)4)168-118(202)83(40-31-45-152-138(147)148)163-123(207)90(53-80-57-151-65-158-80)173-136(220)111(77(20)188)182-131(215)105(145)69(7)8)121(205)169-88(50-68(5)6)122(206)176-96(64-186)129(213)165-84(41-32-46-153-139(149)150)119(203)175-94(62-184)115(199)156-58-101(192)154-59-104(195)177-107(71(11)12)134(218)179-108(72(13)14)133(217)166-82(39-28-30-44-141)117(201)171-91(54-98(142)189)125(209)172-92(55-99(143)190)124(208)170-89(52-79-36-25-22-26-37-79)126(210)180-109(73(15)16)137(221)183-47-33-42-97(183)130(214)181-110(76(19)187)135(219)174-93(56-100(144)191)127(211)178-106(70(9)10)132(216)157-61-103(194)162-95(63-185)128(212)164-81(38-27-29-43-140)116(200)160-75(18)114(198)167-85(112(146)196)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-111,184-188H,27-33,38-56,58-64,140-141,145H2,1-20H3,(H2,142,189)(H2,143,190)(H2,144,191)(H2,146,196)(H,151,158)(H,154,192)(H,155,197)(H,156,199)(H,157,216)(H,159,204)(H,160,200)(H,161,193)(H,162,194)(H,163,207)(H,164,212)(H,165,213)(H,166,217)(H,167,198)(H,168,202)(H,169,205)(H,170,208)(H,171,201)(H,172,209)(H,173,220)(H,174,219)(H,175,203)(H,176,206)(H,177,195)(H,178,211)(H,179,218)(H,180,210)(H,181,214)(H,182,215)(H4,147,148,152)(H4,149,150,153)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-,111-/m0/s1
PubChem CID16134896
ChEMBLCHEMBL525571
IUPHARN/A
BindingDB50000743
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
IC500.6 nMPMID1319490ChEMBL
IC500.9 nMPMID1319490BindingDB
Relative affinity400.0 -PMID1319490ChEMBL

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