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Ligand

NameCHEMBL3774713
Molecular formulaC183H310N50O49
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)-5-carbamimidamido-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-(tetradecanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3994.79
Hydrogen bond acceptor54
Hydrogen bond donor55
XlogP-2.0
SynonymsBDBM50153581
Inchi KeyFPBVHNIZTJGADU-CJEDDQEXSA-N
Inchi IDInChI=1S/C183H310N50O49/c1-29-33-36-37-38-39-40-41-42-43-47-64-136(239)205-131(92-141(248)249)169(274)222-127(88-99(13)14)170(275)229-144(106(22)234)174(279)226-128(89-107-55-45-44-46-56-107)166(271)223-129(90-108-93-195-94-200-108)167(272)221-125(86-97(9)10)165(270)220-124(85-96(7)8)163(268)212-114(63-54-83-199-180(193)194)155(260)215-120(70-77-139(244)245)161(266)228-142(100(15)16)173(278)225-126(87-98(11)12)164(269)216-119(69-76-138(242)243)160(265)209-109(57-34-30-2)150(255)201-102(18)146(251)206-112(61-52-81-197-178(189)190)151(256)202-103(19)147(252)208-118(68-75-137(240)241)159(264)217-121(66-73-133(186)236)171(276)232-181(23,24)175(280)204-104(20)148(253)207-116(65-72-132(185)235)158(263)214-117-67-74-135(238)196-80-51-49-60-115(227-176(281)182(25,26)231-149(254)105(21)203-152(117)257)157(262)224-130(91-134(187)237)168(273)213-113(62-53-82-198-179(191)192)154(259)210-111(59-48-50-79-184)156(261)219-123(84-95(5)6)162(267)211-110(58-35-31-3)153(258)218-122(71-78-140(246)247)172(277)233-183(27,28)177(282)230-143(145(188)250)101(17)32-4/h44-46,55-56,93-106,109-131,142-144,234H,29-43,47-54,57-92,184H2,1-28H3,(H2,185,235)(H2,186,236)(H2,187,237)(H2,188,250)(H,195,200)(H,196,238)(H,201,255)(H,202,256)(H,203,257)(H,204,280)(H,205,239)(H,206,251)(H,207,253)(H,208,252)(H,209,265)(H,210,259)(H,211,267)(H,212,268)(H,213,273)(H,214,263)(H,215,260)(H,216,269)(H,217,264)(H,218,258)(H,219,261)(H,220,270)(H,221,272)(H,222,274)(H,223,271)(H,224,262)(H,225,278)(H,226,279)(H,227,281)(H,228,266)(H,229,275)(H,230,282)(H,231,254)(H,232,276)(H,233,277)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t101-,102-,103-,104-,105-,106+,109?,110?,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130-,131-,142-,143-,144-/m0/s1
PubChem CID127033261
ChEMBLCHEMBL3774713
IUPHARN/A
BindingDB50153581
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
523968Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
523969Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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