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Ligand

NameCHEMBL3775030
Molecular formulaC180H294N52O49S
IUPAC name(4S)-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-acetamido-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-[[(2S)-5-amino-1-[[1-[[(2S)-1-[[(2S)-5-amino-1-[[(3S,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]-2,4-dimethyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-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-(1H-imidazol-5-ylmethyl)-6-methyl-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4002.71
Hydrogen bond acceptor56
Hydrogen bond donor56
XlogP-6.1
SynonymsBDBM50153497
Inchi KeyIPOZAHWDUWOVQU-BZMILSGUSA-N
Inchi IDInChI=1S/C180H294N52O49S/c1-28-30-45-107(208-157(263)116(55-62-136(241)242)215-160(266)123(74-91(9)10)226-172(278)140(95(17)18)228-158(264)117(56-63-137(243)244)214-152(258)112(50-40-69-197-178(190)191)211-159(265)120(71-88(3)4)220-161(267)122(73-90(7)8)221-165(271)127(78-105-85-193-87-199-105)223-163(269)125(76-103-42-32-31-33-43-103)227-173(279)142(101(24)233)229-169(275)124(75-92(11)12)222-168(274)130(81-139(247)248)204-102(25)234)148(254)200-97(20)144(250)205-110(48-38-67-195-176(186)187)149(255)201-98(21)145(251)207-115(54-61-135(239)240)156(262)216-118(52-59-132(183)236)170(276)231-179(26,82-93(13)14)174(280)203-100(23)147(253)206-113(51-58-131(182)235)155(261)213-114-53-60-134(238)194-66-37-35-47-109(210-164(270)126(77-104-84-192-86-198-104)218-146(252)99(22)202-150(114)256)154(260)225-129(80-133(184)237)167(273)212-111(49-39-68-196-177(188)189)151(257)209-108(46-34-36-65-181)153(259)219-121(72-89(5)6)162(268)224-128(79-106-44-41-70-282-106)166(272)217-119(57-64-138(245)246)171(277)232-180(27,83-94(15)16)175(281)230-141(143(185)249)96(19)29-2/h31-33,41-44,70,84-101,107-130,140-142,233H,28-30,34-40,45-69,71-83,181H2,1-27H3,(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,249)(H,192,198)(H,193,199)(H,194,238)(H,200,254)(H,201,255)(H,202,256)(H,203,280)(H,204,234)(H,205,250)(H,206,253)(H,207,251)(H,208,263)(H,209,257)(H,210,270)(H,211,265)(H,212,273)(H,213,261)(H,214,258)(H,215,266)(H,216,262)(H,217,272)(H,218,252)(H,219,259)(H,220,267)(H,221,271)(H,222,274)(H,223,269)(H,224,268)(H,225,260)(H,226,278)(H,227,279)(H,228,264)(H,229,275)(H,230,281)(H,231,276)(H,232,277)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)/t96-,97-,98-,99-,100-,101+,107?,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128?,129-,130-,140-,141-,142-,179?,180?/m0/s1
PubChem CID127033842
ChEMBLCHEMBL3775030
IUPHARN/A
BindingDB50153497
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
525525Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
525526Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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