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Ligand

NameCID 44388659
Molecular formulaC183H323N57O52
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular weight4153.94
Hydrogen bond acceptor58
Hydrogen bond donor58
XlogP-10.2
SynonymsN/A
Inchi KeyPIXFIEBACLDPNF-SKCWXFKWSA-N
Inchi IDInChI=1S/C183H323N57O52/c1-38-91(25)133(188)170(283)232-134(88(19)20)172(285)227-120(76-87(17)18)166(279)231-123(80-241)168(281)225-118(74-85(13)14)164(277)226-122(78-132(253)254)167(280)233-135(89(21)22)177(290)240-69-47-53-124(240)169(282)237-137(92(26)39-2)171(284)204-79-129(248)212-114(70-81(5)6)161(274)223-116(72-83(9)10)162(275)221-111(56-61-127(186)246)158(271)236-139(94(28)41-4)174(287)229-119(75-86(15)16)165(278)224-117(73-84(11)12)163(276)222-113(58-63-131(251)252)155(268)219-109(54-59-125(184)244)151(264)208-98(32)145(258)214-105(49-43-65-200-180(191)192)150(263)207-97(31)144(257)213-104(48-42-64-199-179(189)190)149(262)206-95(29)142(255)205-96(30)143(256)215-106(50-44-66-201-181(193)194)153(266)220-112(57-62-130(249)250)154(267)218-110(55-60-126(185)245)152(265)209-101(35)148(261)238-141(103(37)243)176(289)239-140(102(36)242)175(288)230-121(77-128(187)247)160(273)211-100(34)147(260)217-108(52-46-68-203-183(197)198)157(270)235-138(93(27)40-3)173(286)228-115(71-82(7)8)159(272)210-99(33)146(259)216-107(51-45-67-202-182(195)196)156(269)234-136(90(23)24)178(291)292/h81-124,133-141,241-243H,38-80,188H2,1-37H3,(H2,184,244)(H2,185,245)(H2,186,246)(H2,187,247)(H,204,284)(H,205,255)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,210,272)(H,211,273)(H,212,248)(H,213,257)(H,214,258)(H,215,256)(H,216,259)(H,217,260)(H,218,267)(H,219,268)(H,220,266)(H,221,275)(H,222,276)(H,223,274)(H,224,278)(H,225,281)(H,226,277)(H,227,285)(H,228,286)(H,229,287)(H,230,288)(H,231,279)(H,232,283)(H,233,280)(H,234,269)(H,235,270)(H,236,271)(H,237,282)(H,238,261)(H,239,289)(H,249,250)(H,251,252)(H,253,254)(H,291,292)(H4,189,190,199)(H4,191,192,200)(H4,193,194,201)(H4,195,196,202)(H4,197,198,203)/t91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,133-,134-,135-,136-,137-,138-,139-,140-,141-/m0/s1
PubChem CID44388659
ChEMBLCHEMBL429970
IUPHARN/A
BindingDB50159002
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
260870Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
260871Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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