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 ●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

NameCorticotropin-releasing factor receptor 2
SpeciesHomo sapiens (Human)
GeneCRHR2
SynonymCRH-R2
CRH-R-2
CRFR2beta
CRFR2alpha
CRFR2
[ Show all ]
DiseaseGeneralized anxiety disorder
Anxiety disorder
Congestive heart failure
Eating disorders stimulate food consumption anxiety
Length411
Amino acid sequenceMDAALLHSLLEANCSLALAEELLLDGWGPPLDPEGPYSYCNTTLDQIGTCWPRSAAGALVERPCPEYFNGVKYNTTRNAYRECLENGTWASKINYSQCEPILDDKQRKYDLHYRIALVVNYLGHCVSVAALVAAFLLFLALRSIRCLRNVIHWNLITTFILRNVMWFLLQLVDHEVHESNEVWCRCITTIFNYFVVTNFFWMFVEGCYLHTAIVMTYSTERLRKCLFLFIGWCIPFPIIVAWAIGKLYYENEQCWFGKEPGDLVDYIYQGPIILVLLINFVFLFNIVRILMTKLRASTTSETIQYRKAVKATLVLLPLLGITYMLFFVNPGEDDLSQIMFIYFNSFLQSFQGFFVSVFYCFFNGEVRSAVRKRWHRWQDHHSLRVPMARAMSIPTSPTRISFHSIKQTAAV
UniProtQ13324
Protein Data BankN/A
GPCR-HGmod modelQ13324
3D structure modelThis predicted structure model is from GPCR-EXP Q13324.
BioLiPN/A
Therapeutic Target DatabaseT11011
ChEMBLCHEMBL4069
IUPHAR213
DrugBankN/A

Ligand

NameCHEMBL2369693
Molecular formulaC160H265N49O45
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(3R,6S,9S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-3-(3-amino-3-oxopropyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
Molecular weight3595.18
Hydrogen bond acceptor52
Hydrogen bond donor50
XlogP-12.0
SynonymsBDBM50026985
Inchi KeyQBKRBQAPESJEEH-ILUIQZQZSA-N
Inchi IDInChI=1S/C160H265N49O45/c1-20-24-38-93(186-143(240)105(50-58-122(219)220)198-150(247)111(69-82(11)12)205-156(253)125(83(13)14)207-146(243)106(51-59-123(221)222)196-139(236)99(44-35-65-178-160(171)172)190-149(246)109(67-80(7)8)202-151(248)110(68-81(9)10)203-152(249)113(72-91-75-174-78-180-91)200-132(229)92(162)70-89-36-27-26-28-37-89)133(230)181-86(17)129(226)184-97(42-33-63-176-158(167)168)137(234)194-103(48-56-120(215)216)145(242)195-104(49-57-121(217)218)144(241)192-101(46-54-117(164)212)142(239)193-102-47-55-119(214)175-62-32-30-41-95(187-141(238)100(45-53-116(163)211)185-130(227)87(18)183-135(102)232)134(231)182-88(19)131(228)199-112(71-90-74-173-77-179-90)153(250)206-115(76-210)155(252)204-114(73-118(165)213)154(251)191-98(43-34-64-177-159(169)170)138(235)188-96(40-29-31-61-161)140(237)201-108(66-79(5)6)148(245)189-94(39-25-21-2)136(233)197-107(52-60-124(223)224)147(244)209-127(85(16)23-4)157(254)208-126(128(166)225)84(15)22-3/h26-28,36-37,74-75,77-88,92-115,125-127,210H,20-25,29-35,38-73,76,161-162H2,1-19H3,(H2,163,211)(H2,164,212)(H2,165,213)(H2,166,225)(H,173,179)(H,174,180)(H,175,214)(H,181,230)(H,182,231)(H,183,232)(H,184,226)(H,185,227)(H,186,240)(H,187,238)(H,188,235)(H,189,245)(H,190,246)(H,191,251)(H,192,241)(H,193,239)(H,194,234)(H,195,242)(H,196,236)(H,197,233)(H,198,247)(H,199,228)(H,200,229)(H,201,237)(H,202,248)(H,203,249)(H,204,252)(H,205,253)(H,206,250)(H,207,243)(H,208,254)(H,209,244)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,167,168,176)(H4,169,170,177)(H4,171,172,178)/t84-,85-,86-,87-,88-,92+,93-,94-,95+,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-/m0/s1
PubChem CID73351508
ChEMBLCHEMBL2369693
IUPHARN/A
BindingDB50026985
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
IC5060.0 nMPMID12361401BindingDB,ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417