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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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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

NameCHEMBL2370916
Molecular formulaC211H362N58O66
IUPAC name(4S)-4-amino-5-[[2-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(3R,6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamoyl]-6-(3-amino-3-oxopropyl)-3-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
Molecular weight4767.56
Hydrogen bond acceptor73
Hydrogen bond donor64
XlogP-23.3
SynonymsBDBM50026959
Inchi KeyBBNGUKKQYPAMTB-AASFPDATSA-N
Inchi IDInChI=1S/C211H362N58O66/c1-29-35-50-117(232-174(300)118(51-36-41-78-212)233-178(304)122(56-46-83-228-210(223)224)237-188(314)133(87-102(7)8)250-191(317)136(90-105(13)14)249-185(311)129(66-75-159(286)287)244-189(315)134(88-103(9)10)254-199(325)144(100-270)259-194(320)139(93-108(19)20)253-197(323)142(96-162(292)293)258-205(331)167(112(24)33-5)264-200(326)145(101-271)260-206(332)168(113(25)34-6)265-201(327)146-58-48-86-269(146)209(335)147-59-49-85-268(147)155(279)99-230-172(298)116(216)60-72-156(280)281)186(312)262-165(110(22)31-3)204(330)246-131(68-77-161(290)291)187(313)263-166(111(23)32-4)203(329)245-130(67-76-160(288)289)184(310)236-119(52-37-42-79-213)175(301)240-125(62-70-150(218)274)180(306)243-128(65-74-158(284)285)183(309)235-121(54-39-44-81-215)177(303)242-127(64-73-157(282)283)182(308)234-120(53-38-43-80-214)176(302)241-126-63-71-154(278)227-82-45-40-55-132(247-171(297)114(26)231-173(299)124(239-181(126)307)61-69-149(217)273)208(334)267(28)148(98-153(221)277)202(328)257-141(95-152(220)276)196(322)255-140(94-151(219)275)195(321)238-123(57-47-84-229-211(225)226)179(305)248-135(89-104(11)12)190(316)251-137(91-106(15)16)192(318)252-138(92-107(17)18)193(319)256-143(97-163(294)295)198(324)266-169(115(27)272)207(333)261-164(170(222)296)109(21)30-2/h102-148,164-169,270-272H,29-101,212-216H2,1-28H3,(H2,217,273)(H2,218,274)(H2,219,275)(H2,220,276)(H2,221,277)(H2,222,296)(H,227,278)(H,230,298)(H,231,299)(H,232,300)(H,233,304)(H,234,308)(H,235,309)(H,236,310)(H,237,314)(H,238,321)(H,239,307)(H,240,301)(H,241,302)(H,242,303)(H,243,306)(H,244,315)(H,245,329)(H,246,330)(H,247,297)(H,248,305)(H,249,311)(H,250,317)(H,251,316)(H,252,318)(H,253,323)(H,254,325)(H,255,322)(H,256,319)(H,257,328)(H,258,331)(H,259,320)(H,260,332)(H,261,333)(H,262,312)(H,263,313)(H,264,326)(H,265,327)(H,266,324)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H4,223,224,228)(H4,225,226,229)/t109-,110-,111-,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,164-,165-,166-,167-,168-,169-/m0/s1
PubChem CID73353094
ChEMBLCHEMBL2370916
IUPHARN/A
BindingDB50026959
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
IC507.7 nMPMID12361401BindingDB,ChEMBL

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