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Ligand

NameCHEMBL1221884
Molecular formulaC149H231N43O40S2
IUPAC name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
Molecular weight3328.87
Hydrogen bond acceptor47
Hydrogen bond donor49
XlogP-5.8
SynonymsN/A
Inchi KeyXFKGOXLPWBQGRF-JOHFBDFWSA-N
Inchi IDInChI=1S/C149H231N43O40S2/c1-17-77(11)118(190-128(214)91(35-26-54-164-148(158)159)172-131(217)100(63-82-38-42-85(194)43-39-82)182-127(213)94(50-57-233-15)174-137(223)106(69-116(204)205)185-136(222)105(68-115(202)203)169-113(199)70-150)142(228)175-90(34-25-53-163-147(156)157)122(208)173-93(47-49-114(200)201)124(210)181-99(62-81-29-20-19-21-30-81)133(219)179-97(59-73(3)4)129(215)168-80(14)121(207)178-103(66-111(152)197)134(220)183-101(64-83-40-44-86(195)45-41-83)132(218)177-96(36-27-55-165-149(160)161)144(230)192-56-28-37-109(192)140(226)191-119(78(12)18-2)143(229)186-102(65-84-71-166-88-32-23-22-31-87(84)88)138(224)189-117(76(9)10)141(227)176-95(51-58-234-16)126(212)171-89(33-24-52-162-146(154)155)123(209)188-108(72-193)139(225)184-104(67-112(153)198)135(221)180-98(60-74(5)6)130(216)167-79(13)120(206)170-92(46-48-110(151)196)125(211)187-107(145(231)232)61-75(7)8/h19-23,29-32,38-45,71,73-80,89-109,117-119,166,193-195H,17-18,24-28,33-37,46-70,72,150H2,1-16H3,(H2,151,196)(H2,152,197)(H2,153,198)(H,167,216)(H,168,215)(H,169,199)(H,170,206)(H,171,212)(H,172,217)(H,173,208)(H,174,223)(H,175,228)(H,176,227)(H,177,218)(H,178,207)(H,179,219)(H,180,221)(H,181,210)(H,182,213)(H,183,220)(H,184,225)(H,185,222)(H,186,229)(H,187,211)(H,188,209)(H,189,224)(H,190,214)(H,191,226)(H,200,201)(H,202,203)(H,204,205)(H,231,232)(H4,154,155,162)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t77-,78-,79-,80-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-/m0/s1
PubChem CID49864473
ChEMBLCHEMBL1221884
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
546488G-protein coupled receptor MthO97148mthDrosophila melanogaster (Fruit fly)514

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