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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

NameCHEMBL2369694
Molecular formulaC159H266N48O42
IUPAC name(4S)-5-[[(3R,6S,9S,18R)-18-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-(2-methylpropyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-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 weight3522.17
Hydrogen bond acceptor49
Hydrogen bond donor48
XlogP-9.0
SynonymsBDBM50026984
Inchi KeyYZGWWUVHEOPLKF-XKGTVPNQSA-N
Inchi IDInChI=1S/C159H266N48O42/c1-23-27-41-95(186-142(235)105(51-57-121(214)215)195-149(242)112(69-83(13)14)203-155(248)124(84(15)16)205-144(237)106(52-58-122(216)217)193-139(232)101(47-38-64-176-159(169)170)189-148(241)110(67-81(9)10)200-150(243)111(68-82(11)12)201-151(244)114(72-93-75-172-78-178-93)197-132(225)94(161)70-91-39-30-29-31-40-91)133(226)179-87(19)128(221)184-99(45-36-62-174-157(165)166)134(227)180-88(20)130(223)185-104(50-56-120(212)213)141(234)192-103-49-55-119(211)173-61-35-33-44-97(183-129(222)89(21)182-146(239)108(65-79(5)6)198-143(103)236)137(230)191-102(48-54-117(162)209)135(228)181-90(22)131(224)196-113(71-92-74-171-77-177-92)152(245)204-116(76-208)154(247)202-115(73-118(163)210)153(246)190-100(46-37-63-175-158(167)168)138(231)187-98(43-32-34-60-160)140(233)199-109(66-80(7)8)147(240)188-96(42-28-24-2)136(229)194-107(53-59-123(218)219)145(238)207-126(86(18)26-4)156(249)206-125(127(164)220)85(17)25-3/h29-31,39-40,74-75,77-90,94-116,124-126,208H,23-28,32-38,41-73,76,160-161H2,1-22H3,(H2,162,209)(H2,163,210)(H2,164,220)(H,171,177)(H,172,178)(H,173,211)(H,179,226)(H,180,227)(H,181,228)(H,182,239)(H,183,222)(H,184,221)(H,185,223)(H,186,235)(H,187,231)(H,188,240)(H,189,241)(H,190,246)(H,191,230)(H,192,234)(H,193,232)(H,194,229)(H,195,242)(H,196,224)(H,197,225)(H,198,236)(H,199,233)(H,200,243)(H,201,244)(H,202,247)(H,203,248)(H,204,245)(H,205,237)(H,206,249)(H,207,238)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H4,165,166,174)(H4,167,168,175)(H4,169,170,176)/t85-,86-,87-,88-,89+,90-,94+,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,124-,125-,126-/m0/s1
PubChem CID73346924
ChEMBLCHEMBL2369694
IUPHARN/A
BindingDB50026984
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
IC5024.0 nMPMID12361401BindingDB,ChEMBL

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