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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

NameCHEMBL2370927
Molecular formulaC183H307N47O56
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-[[(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]-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 weight4061.74
Hydrogen bond acceptor63
Hydrogen bond donor55
XlogP-17.2
SynonymsBDBM50026982
Inchi KeyAPZAZPSNIYTXRX-XJYAKNQHSA-N
Inchi IDInChI=1S/C183H307N47O56/c1-26-30-47-106(201-151(257)107(48-34-39-70-184)202-155(261)112(53-44-75-196-181(193)194)207-169(275)125(80-96(13)14)225-179(285)182(24,87-97(15)16)229-175(281)127(82-105-89-195-91-197-105)220-170(276)126(81-104-45-32-31-33-46-104)219-174(280)132(90-231)224-168(274)124(79-95(11)12)218-173(279)130(85-143(250)251)199-103(23)232)163(269)226-146(100(20)28-3)178(284)214-120(61-69-142(248)249)164(270)227-147(101(21)29-4)177(283)213-119(60-68-141(246)247)161(267)205-108(49-35-40-71-185)152(258)208-113(54-62-133(189)233)157(263)212-117(58-66-139(242)243)159(265)204-109(50-36-41-72-186)153(259)210-116(57-65-138(240)241)158(264)203-110(51-37-42-73-187)154(260)211-118(59-67-140(244)245)160(266)209-114(55-63-136(236)237)150(256)198-102(22)149(255)200-115(56-64-137(238)239)162(268)221-129(84-135(191)235)172(278)222-128(83-134(190)234)171(277)206-111(52-38-43-74-188)156(262)215-121(76-92(5)6)165(271)216-122(77-93(7)8)166(272)217-123(78-94(9)10)167(273)223-131(86-144(252)253)176(282)230-183(25,88-98(17)18)180(286)228-145(148(192)254)99(19)27-2/h31-33,45-46,89,91-102,106-132,145-147,231H,26-30,34-44,47-88,90,184-188H2,1-25H3,(H2,189,233)(H2,190,234)(H2,191,235)(H2,192,254)(H,195,197)(H,198,256)(H,199,232)(H,200,255)(H,201,257)(H,202,261)(H,203,264)(H,204,265)(H,205,267)(H,206,277)(H,207,275)(H,208,258)(H,209,266)(H,210,259)(H,211,260)(H,212,263)(H,213,283)(H,214,284)(H,215,262)(H,216,271)(H,217,272)(H,218,279)(H,219,280)(H,220,276)(H,221,268)(H,222,278)(H,223,273)(H,224,274)(H,225,285)(H,226,269)(H,227,270)(H,228,286)(H,229,281)(H,230,282)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H4,193,194,196)/t99-,100-,101-,102-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,145-,146-,147-,182-,183-/m0/s1
PubChem CID73351614
ChEMBLCHEMBL2370927
IUPHARN/A
BindingDB50026982
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

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