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Ligand

NameCHEMBL427971
Molecular formulaC158H263N47O42
IUPAC name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-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,5S,8S,11S,20S)-20-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-(2-carboxyethyl)-8-(2-methylpropyl)-3,6,9,14,21-pentaoxo-5-propan-2-yl-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]hexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular weight3493.13
Hydrogen bond acceptor48
Hydrogen bond donor47
XlogP-9.6
SynonymsN/A
Inchi KeyAUSRSJXGWQCIDD-AHETZJFBSA-N
Inchi IDInChI=1S/C158H263N47O42/c1-23-27-40-94(184-141(232)103-49-56-120(211)172-61-35-33-43-97(137(228)191-105(51-58-122(214)215)144(235)203-124(83(15)16)155(246)201-111(68-82(13)14)149(240)193-103)187-148(239)109(66-80(9)10)198-150(241)110(67-81(11)12)199-151(242)113(71-92-74-171-77-176-92)195-132(223)93(160)69-90-38-30-29-31-39-90)133(224)177-86(19)128(219)181-98(44-36-62-173-157(166)167)134(225)178-87(20)129(220)183-104(50-57-121(212)213)142(233)190-102(48-55-118(163)209)143(234)196-107(64-78(5)6)146(237)180-88(21)130(221)182-101(47-54-117(162)208)140(231)189-100(46-53-116(161)207)135(226)179-89(22)131(222)194-112(70-91-73-170-76-175-91)152(243)202-115(75-206)154(245)200-114(72-119(164)210)153(244)188-99(45-37-63-174-158(168)169)138(229)185-96(42-32-34-60-159)139(230)197-108(65-79(7)8)147(238)186-95(41-28-24-2)136(227)192-106(52-59-123(216)217)145(236)205-126(85(18)26-4)156(247)204-125(127(165)218)84(17)25-3/h29-31,38-39,73-74,76-89,93-115,124-126,206H,23-28,32-37,40-72,75,159-160H2,1-22H3,(H2,161,207)(H2,162,208)(H2,163,209)(H2,164,210)(H2,165,218)(H,170,175)(H,171,176)(H,172,211)(H,177,224)(H,178,225)(H,179,226)(H,180,237)(H,181,219)(H,182,221)(H,183,220)(H,184,232)(H,185,229)(H,186,238)(H,187,239)(H,188,244)(H,189,231)(H,190,233)(H,191,228)(H,192,227)(H,193,240)(H,194,222)(H,195,223)(H,196,234)(H,197,230)(H,198,241)(H,199,242)(H,200,245)(H,201,246)(H,202,243)(H,203,235)(H,204,247)(H,205,236)(H,212,213)(H,214,215)(H,216,217)(H4,166,167,173)(H4,168,169,174)/t84-,85-,86-,87-,88-,89-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110-,111-,112-,113-,114-,115-,124-,125-,126-/m0/s1
PubChem CID44282513
ChEMBLCHEMBL427971
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14953Corticotropin-releasing factor receptor 1P35353Crhr1Rattus norvegicus (Rat)415

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