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Ligand

NameCHEMBL1794006
Molecular formulaC161H271N49O43
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3581.24
Hydrogen bond acceptor51
Hydrogen bond donor49
XlogP-11.8
SynonymsLenear Astressin
Inchi KeyPOYLSUREGUKHOD-BVUYPQBNSA-N
Inchi IDInChI=1S/C161H271N49O43/c1-23-27-41-96(189-145(240)107(52-59-123(218)219)199-152(247)114(71-84(13)14)207-157(252)126(85(15)16)208-147(242)108(53-60-124(220)221)197-140(235)102(47-38-66-179-161(173)174)193-151(246)112(69-82(9)10)204-153(248)113(70-83(11)12)205-155(250)116(74-94-77-176-79-181-94)201-134(229)95(164)72-92-39-30-29-31-40-92)135(230)182-88(19)130(225)186-100(45-36-64-177-159(169)170)136(231)183-89(20)131(226)188-106(51-58-122(216)217)144(239)195-104(49-56-119(166)212)146(241)202-110(67-80(5)6)149(244)185-90(21)132(227)187-103(48-55-118(165)211)143(238)196-105(50-57-121(214)215)137(232)184-91(22)133(228)200-115(73-93-76-175-78-180-93)154(249)192-99(44-33-35-63-163)142(237)206-117(75-120(167)213)156(251)194-101(46-37-65-178-160(171)172)139(234)190-98(43-32-34-62-162)141(236)203-111(68-81(7)8)150(245)191-97(42-28-24-2)138(233)198-109(54-61-125(222)223)148(243)210-128(87(18)26-4)158(253)209-127(129(168)224)86(17)25-3/h29-31,39-40,76-91,95-117,126-128H,23-28,32-38,41-75,162-164H2,1-22H3,(H2,165,211)(H2,166,212)(H2,167,213)(H2,168,224)(H,175,180)(H,176,181)(H,182,230)(H,183,231)(H,184,232)(H,185,244)(H,186,225)(H,187,227)(H,188,226)(H,189,240)(H,190,234)(H,191,245)(H,192,249)(H,193,246)(H,194,251)(H,195,239)(H,196,238)(H,197,235)(H,198,233)(H,199,247)(H,200,228)(H,201,229)(H,202,241)(H,203,236)(H,204,248)(H,205,250)(H,206,237)(H,207,252)(H,208,242)(H,209,253)(H,210,243)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H4,169,170,177)(H4,171,172,178)(H4,173,174,179)/t86-,87-,88+,89+,90+,91+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,126+,127+,128+/m1/s1
PubChem CID56675099
ChEMBLCHEMBL1794006
IUPHARN/A
BindingDB50370163
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
265185Corticotropin-releasing factor receptor 1P34998CRHR1Homo sapiens (Human)444
265184Corticotropin-releasing factor receptor 2Q13324CRHR2Homo sapiens (Human)411

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