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 1
SpeciesHomo sapiens (Human)
GeneCRHR1
SynonymCRHR
CRH-R1
CRH-R-1
CRFR1
CRFR-1
[ Show all ]
DiseaseMajor depressive disorder; Severe mood disorder
Depression; Anxiety
Depression
Irritable bowel syndrome
Anxiety disorder; Depression
[ Show all ]
Length444
Amino acid sequenceMGGHPQLRLVKALLLLGLNPVSASLQDQHCESLSLASNISGLQCNASVDLIGTCWPRSPAGQLVVRPCPAFFYGVRYNTTNNGYRECLANGSWAARVNYSECQEILNEEKKSKVHYHVAVIINYLGHCISLVALLVAFVLFLRLRPGCTHWGDQADGALEVGAPWSGAPFQVRRSIRCLRNIIHWNLISAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTAIVLTYSTDRLRKWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWFGKRPGVYTDYIYQGPMILVLLINFIFLFNIVRILMTKLRASTTSETIQYRKAVKATLVLLPLLGITYMLFFVNPGEDEVSRVVFIYFNSFLESFQGFFVSVFYCFLNSEVRSAIRKRWHRWQDKHSIRARVARAMSIPTSPTRVSFHSIKQSTAV
UniProtP34998
Protein Data Bank4z9g, 4k5y
GPCR-HGmod modelP34998
3D structure modelThis structure is from PDB ID 4z9g.
BioLiPBL0350036,BL0350037,BL0350038, BL0251208
Therapeutic Target DatabaseT45262
ChEMBLCHEMBL1800
IUPHAR212
DrugBankBE0008658

Ligand

NameCHEMBL2370938
Molecular formulaC185H314N50O53
IUPAC name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-oxopentanoic acid
Molecular weight4086.84
Hydrogen bond acceptor60
Hydrogen bond donor55
XlogP-14.5
SynonymsBDBM50026956
Inchi KeyKBXXQHLYNYCQAE-OJVJHBBJSA-N
Inchi IDInChI=1S/C185H314N50O53/c1-28-32-50-110(207-153(260)112(51-36-41-72-186)208-157(264)116(56-46-77-200-182(194)195)212-171(278)129(83-98(13)14)230-180(287)184(26,89-99(15)16)234-176(283)131(85-109-91-198-93-202-109)226-172(279)130(84-108-48-34-33-35-49-108)225-175(282)135(92-236)229-170(277)128(82-97(11)12)224-174(281)133(87-144(252)253)205-107(25)238)165(272)231-147(102(20)30-3)179(286)220-124(64-71-143(250)251)166(273)232-148(103(21)31-4)178(285)219-123(63-70-142(248)249)164(271)211-113(52-37-42-73-187)154(261)215-119(59-66-137(191)240)160(267)218-121(61-68-140(244)245)162(269)210-114(53-38-43-74-188)155(262)216-120(60-67-139(242)243)161(268)209-115(54-39-44-75-189)156(263)217-122(62-69-141(246)247)163(270)214-118(58-65-136(190)239)152(259)204-104(22)150(257)203-105(23)151(258)206-111(55-40-45-76-199-106(24)237)158(265)227-132(86-138(192)241)173(280)213-117(57-47-78-201-183(196)197)159(266)221-125(79-94(5)6)167(274)222-126(80-95(7)8)168(275)223-127(81-96(9)10)169(276)228-134(88-145(254)255)177(284)235-185(27,90-100(17)18)181(288)233-146(149(193)256)101(19)29-2/h33-35,48-49,91,93-105,110-135,146-148,236H,28-32,36-47,50-90,92,186-189H2,1-27H3,(H2,190,239)(H2,191,240)(H2,192,241)(H2,193,256)(H,198,202)(H,199,237)(H,203,257)(H,204,259)(H,205,238)(H,206,258)(H,207,260)(H,208,264)(H,209,268)(H,210,269)(H,211,271)(H,212,278)(H,213,280)(H,214,270)(H,215,261)(H,216,262)(H,217,263)(H,218,267)(H,219,285)(H,220,286)(H,221,266)(H,222,274)(H,223,275)(H,224,281)(H,225,282)(H,226,279)(H,227,265)(H,228,276)(H,229,277)(H,230,287)(H,231,272)(H,232,273)(H,233,288)(H,234,283)(H,235,284)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,194,195,200)(H4,196,197,201)/t101-,102-,103-,104-,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,146-,147-,148-,184-,185-/m0/s1
PubChem CID73353098
ChEMBLCHEMBL2370938
IUPHARN/A
BindingDB50026956
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
IC501.9 nMPMID12361401BindingDB,ChEMBL

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