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Ligand

NameCHEMBL3774981
Molecular formulaC184H313N51O55
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(6S,9S,18S)-18-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-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-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-3,3,6-trimethyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight4119.83
Hydrogen bond acceptor61
Hydrogen bond donor56
XlogP-12.4
SynonymsBDBM50153582
Inchi KeyBRNVZHKREJSUAP-BVUSGJJDSA-N
Inchi IDInChI=1S/C184H313N51O55/c1-28-31-45-110(211-161(267)120(56-63-139(244)245)218-165(271)127(88-99(10)11)227-174(280)143(101(14)15)230-162(268)121(57-64-140(246)247)217-156(262)115(51-42-72-201-181(195)196)214-164(270)125(86-97(6)7)222-166(272)126(87-98(8)9)223-168(274)130(91-109-94-197-95-202-109)225-167(273)129(90-108-43-34-33-35-44-108)228-175(281)145(107(21)236)231-171(277)128(89-100(12)13)224-170(276)132(93-142(250)251)207-137(241)66-73-285-75-77-287-79-81-289-83-84-290-82-80-288-78-76-286-74-68-186)151(257)203-103(17)147(253)208-113(49-40-70-199-179(191)192)152(258)204-104(18)148(254)210-119(55-62-138(242)243)160(266)219-122(53-60-134(188)238)172(278)234-182(22,23)176(282)206-105(19)149(255)209-117(52-59-133(187)237)159(265)216-118-54-61-136(240)198-69-39-37-48-116(229-177(283)183(24,25)233-150(256)106(20)205-153(118)259)158(264)226-131(92-135(189)239)169(275)215-114(50-41-71-200-180(193)194)155(261)212-112(47-36-38-67-185)157(263)221-124(85-96(4)5)163(269)213-111(46-32-29-2)154(260)220-123(58-65-141(248)249)173(279)235-184(26,27)178(284)232-144(146(190)252)102(16)30-3/h33-35,43-44,94-107,110-132,143-145,236H,28-32,36-42,45-93,185-186H2,1-27H3,(H2,187,237)(H2,188,238)(H2,189,239)(H2,190,252)(H,197,202)(H,198,240)(H,203,257)(H,204,258)(H,205,259)(H,206,282)(H,207,241)(H,208,253)(H,209,255)(H,210,254)(H,211,267)(H,212,261)(H,213,269)(H,214,270)(H,215,275)(H,216,265)(H,217,262)(H,218,271)(H,219,266)(H,220,260)(H,221,263)(H,222,272)(H,223,274)(H,224,276)(H,225,273)(H,226,264)(H,227,280)(H,228,281)(H,229,283)(H,230,268)(H,231,277)(H,232,284)(H,233,256)(H,234,278)(H,235,279)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)/t102-,103-,104-,105-,106-,107+,110?,111?,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129+,130-,131-,132-,143-,144-,145-/m0/s1
PubChem CID127031437
ChEMBLCHEMBL3774981
IUPHARN/A
BindingDB50153582
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.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
522488Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
522487Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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