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Ligand

NameCHEMBL2368116
Molecular formulaC181H305N49O54
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-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-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4031.72
Hydrogen bond acceptor61
Hydrogen bond donor55
XlogP-15.4
SynonymsBDBM50026978
Inchi KeyQBZAHNFIFYKUAQ-WKQCXAJNSA-N
Inchi IDInChI=1S/C181H305N49O54/c1-27-31-47-105(201-149(256)106(48-35-39-68-182)202-153(260)110(52-43-72-195-178(190)191)206-166(273)123(78-94(13)14)225-176(283)180(25,85-95(15)16)229-172(279)125(80-104-87-194-89-197-104)221-167(274)124(79-103-45-33-32-34-46-103)220-171(278)130(88-231)224-165(272)122(77-93(11)12)219-170(277)128(83-140(248)249)200-102(24)232)160(267)226-143(98(20)29-3)175(282)214-118(60-67-139(246)247)161(268)227-144(99(21)30-4)174(281)213-117(59-66-138(244)245)159(266)205-107(49-36-40-69-183)150(257)208-112(54-61-131(186)233)155(262)212-115(57-64-136(240)241)157(264)204-108(50-37-41-70-184)151(258)210-114(56-63-135(238)239)156(263)203-109(51-38-42-71-185)152(259)211-116(58-65-137(242)243)158(265)209-113(55-62-134(236)237)148(255)199-100(22)146(253)198-101(23)147(254)215-126(81-132(187)234)169(276)222-127(82-133(188)235)168(275)207-111(53-44-73-196-179(192)193)154(261)216-119(74-90(5)6)162(269)217-120(75-91(7)8)163(270)218-121(76-92(9)10)164(271)223-129(84-141(250)251)173(280)230-181(26,86-96(17)18)177(284)228-142(145(189)252)97(19)28-2/h32-34,45-46,87,89-101,105-130,142-144,231H,27-31,35-44,47-86,88,182-185H2,1-26H3,(H2,186,233)(H2,187,234)(H2,188,235)(H2,189,252)(H,194,197)(H,198,253)(H,199,255)(H,200,232)(H,201,256)(H,202,260)(H,203,263)(H,204,264)(H,205,266)(H,206,273)(H,207,275)(H,208,257)(H,209,265)(H,210,258)(H,211,259)(H,212,262)(H,213,281)(H,214,282)(H,215,254)(H,216,261)(H,217,269)(H,218,270)(H,219,277)(H,220,278)(H,221,274)(H,222,276)(H,223,271)(H,224,272)(H,225,283)(H,226,267)(H,227,268)(H,228,284)(H,229,279)(H,230,280)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,190,191,195)(H4,192,193,196)/t97-,98+,99+,100+,101+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124-,125+,126+,127+,128+,129+,130+,142-,143+,144+,180+,181+/m1/s1
PubChem CID73349901
ChEMBLCHEMBL2368116
IUPHARN/A
BindingDB50026978
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
274573Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
274572Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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