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

NameCHEMBL2370914
Molecular formulaC170H286N44O50
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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-acetamido-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]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-6-amino-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]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight3746.42
Hydrogen bond acceptor57
Hydrogen bond donor50
XlogP-15.8
SynonymsBDBM50026965
Inchi KeyIAAMNKXTRURGAJ-DJWHVNDNSA-N
Inchi IDInChI=1S/C170H286N44O50/c1-24-28-45-100(188-141(238)101(46-32-37-68-171)189-145(242)106(51-42-73-183-168(180)181)194-158(255)118(77-90(11)12)209-166(263)169(22,83-91(13)14)213-162(259)120(79-99-85-182-86-184-99)205-159(256)119(186-97(21)215)78-98-43-30-29-31-44-98)153(250)210-136(94(18)26-3)165(262)201-114(59-67-133(231)232)154(251)211-137(95(19)27-4)164(261)200-113(58-66-132(229)230)151(248)192-102(47-33-38-69-172)142(239)195-107(52-60-124(176)216)147(244)199-111(56-64-130(225)226)149(246)191-103(48-34-39-70-173)143(240)197-110(55-63-129(223)224)148(245)190-104(49-35-40-71-174)144(241)198-112(57-65-131(227)228)150(247)196-108(53-61-127(219)220)140(237)185-96(20)139(236)187-109(54-62-128(221)222)152(249)206-122(81-126(178)218)161(258)207-121(80-125(177)217)160(257)193-105(50-36-41-72-175)146(243)202-115(74-87(5)6)155(252)203-116(75-88(7)8)156(253)204-117(76-89(9)10)157(254)208-123(82-134(233)234)163(260)214-170(23,84-92(15)16)167(264)212-135(138(179)235)93(17)25-2/h29-31,43-44,85-96,100-123,135-137H,24-28,32-42,45-84,171-175H2,1-23H3,(H2,176,216)(H2,177,217)(H2,178,218)(H2,179,235)(H,182,184)(H,185,237)(H,186,215)(H,187,236)(H,188,238)(H,189,242)(H,190,245)(H,191,246)(H,192,248)(H,193,257)(H,194,255)(H,195,239)(H,196,247)(H,197,240)(H,198,241)(H,199,244)(H,200,261)(H,201,262)(H,202,243)(H,203,252)(H,204,253)(H,205,256)(H,206,249)(H,207,258)(H,208,254)(H,209,263)(H,210,250)(H,211,251)(H,212,264)(H,213,259)(H,214,260)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,180,181,183)/t93-,94-,95-,96-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,135-,136-,137-,169-,170-/m0/s1
PubChem CID73345508
ChEMBLCHEMBL2370914
IUPHARN/A
BindingDB50026965
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
IC50<100.0 nMPMID12361401BindingDB,ChEMBL

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