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

NameCHEMBL1794010
Molecular formulaC157H263N45O44
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(3R,6S,9S,18R)-18-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-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]carbamoyl]-3-(2-amino-2-oxoethyl)-6-(hydroxymethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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-[[(2S)-2-[[(2S)-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]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3485.1
Hydrogen bond acceptor49
Hydrogen bond donor47
XlogP-9.3
SynonymsN/A
Inchi KeyCJCOVJOOLONIPG-ULKLKXEZSA-N
Inchi IDInChI=1S/C157H263N45O44/c1-23-27-40-92(182-141(232)103(51-59-120(211)212)191-149(240)110(70-81(13)14)198-154(245)123(82(15)16)200-144(235)104(52-60-121(213)214)189-137(228)97(45-37-65-172-157(167)168)186-148(239)108(68-79(9)10)195-150(241)109(69-80(11)12)196-151(242)111(72-90-74-169-76-173-90)192-131(222)91(159)71-89-38-30-29-31-39-89)132(223)174-85(19)127(218)178-96(44-36-64-171-156(165)166)133(224)175-86(20)129(220)181-102(50-58-119(209)210)140(231)188-100(48-56-116(162)206)142(233)193-106(66-77(5)6)146(237)177-88(22)130(221)179-99(47-55-115(161)205)139(230)187-98(46-54-114(160)204)134(225)176-87(21)128(219)180-101-49-57-118(208)170-63-35-33-43-95(185-152(243)112(73-117(163)207)197-153(244)113(75-203)199-143(101)234)136(227)183-94(42-32-34-62-158)138(229)194-107(67-78(7)8)147(238)184-93(41-28-24-2)135(226)190-105(53-61-122(215)216)145(236)202-125(84(18)26-4)155(246)201-124(126(164)217)83(17)25-3/h29-31,38-39,74,76-88,91-113,123-125,203H,23-28,32-37,40-73,75,158-159H2,1-22H3,(H2,160,204)(H2,161,205)(H2,162,206)(H2,163,207)(H2,164,217)(H,169,173)(H,170,208)(H,174,223)(H,175,224)(H,176,225)(H,177,237)(H,178,218)(H,179,221)(H,180,219)(H,181,220)(H,182,232)(H,183,227)(H,184,238)(H,185,243)(H,186,239)(H,187,230)(H,188,231)(H,189,228)(H,190,226)(H,191,240)(H,192,222)(H,193,233)(H,194,229)(H,195,241)(H,196,242)(H,197,244)(H,198,245)(H,199,234)(H,200,235)(H,201,246)(H,202,236)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,165,166,171)(H4,167,168,172)/t83-,84-,85+,86+,87+,88+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112-,113+,123+,124+,125+/m1/s1
PubChem CID56668215
ChEMBLCHEMBL1794010
IUPHARN/A
BindingDB50370167
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