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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

NameCHEMBL2369741
Molecular formulaC158H267N47O43
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(3R,6S,9S,18R)-18-[[(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]carbamoyl]-6-(3-amino-3-oxopropyl)-3-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-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-[[(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]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3513.16
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-9.9
SynonymsBDBM50026950
Inchi KeyCMZOBLKSINEYCW-NHTKVZLTSA-N
Inchi IDInChI=1S/C158H267N47O43/c1-23-27-41-93(185-142(235)104(52-59-120(213)214)194-149(242)111(71-82(13)14)201-154(247)123(83(15)16)203-144(237)105(53-60-121(215)216)192-137(230)99(47-38-66-175-158(169)170)188-148(241)109(69-80(9)10)198-150(243)110(70-81(11)12)199-151(244)112(73-91-75-171-77-176-91)195-131(224)92(160)72-90-39-30-29-31-40-90)132(225)177-86(19)128(221)182-97(45-36-64-173-156(165)166)133(226)178-88(21)129(222)184-103(51-58-119(211)212)141(234)191-101(49-56-116(162)208)143(236)196-107(67-78(5)6)146(239)180-89(22)130(223)183-102-50-57-118(210)172-63-35-33-44-95(181-127(220)87(20)179-134(227)100(190-140(102)233)48-55-115(161)207)139(232)202-114(76-206)153(246)200-113(74-117(163)209)152(245)189-98(46-37-65-174-157(167)168)136(229)186-96(43-32-34-62-159)138(231)197-108(68-79(7)8)147(240)187-94(42-28-24-2)135(228)193-106(54-61-122(217)218)145(238)205-125(85(18)26-4)155(248)204-124(126(164)219)84(17)25-3/h29-31,39-40,75,77-89,92-114,123-125,206H,23-28,32-38,41-74,76,159-160H2,1-22H3,(H2,161,207)(H2,162,208)(H2,163,209)(H2,164,219)(H,171,176)(H,172,210)(H,177,225)(H,178,226)(H,179,227)(H,180,239)(H,181,220)(H,182,221)(H,183,223)(H,184,222)(H,185,235)(H,186,229)(H,187,240)(H,188,241)(H,189,245)(H,190,233)(H,191,234)(H,192,230)(H,193,228)(H,194,242)(H,195,224)(H,196,236)(H,197,231)(H,198,243)(H,199,244)(H,200,246)(H,201,247)(H,202,232)(H,203,237)(H,204,248)(H,205,238)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,165,166,173)(H4,167,168,174)(H4,169,170,175)/t84-,85-,86-,87+,88-,89-,92+,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-/m0/s1
PubChem CID73351515
ChEMBLCHEMBL2369741
IUPHARN/A
BindingDB50026950
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
IC5010.0 nMPMID12361401BindingDB
IC5010.2 nMPMID12361401ChEMBL

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