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Ligand

NameCHEMBL3736230
Molecular formulaC150H228N40O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-[4-(2-phenylethynyl)phenyl]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3247.77
Hydrogen bond acceptor47
Hydrogen bond donor48
XlogP-8.3
SynonymsN/A
Inchi KeyUFKWYYSODZYURD-BXXOXGIYSA-N
Inchi IDInChI=1S/C150H228N40O39S/c1-16-81(10)121(187-116(199)72-164-128(209)110(69-117(200)201)181-143(224)112(73-191)184-127(208)96(154)68-92-71-161-76-165-92)147(228)182-109(64-88-39-37-87(38-40-88)36-35-86-28-18-17-19-29-86)141(222)190-122(85(14)194)148(229)183-111(70-118(202)203)140(221)186-114(75-193)144(225)180-108(67-91-45-51-95(197)52-46-91)139(220)185-113(74-192)142(223)172-101(34-27-60-163-150(159)160)134(215)178-106(65-89-41-47-93(195)48-42-89)137(218)171-100(33-26-59-162-149(157)158)132(213)169-97(30-20-23-56-151)130(211)173-102(53-54-115(155)198)135(216)174-103(55-61-230-15)129(210)167-84(13)126(207)188-119(79(6)7)145(226)175-99(32-22-25-58-153)131(212)170-98(31-21-24-57-152)133(214)179-107(66-90-43-49-94(196)50-44-90)138(219)177-105(63-78(4)5)136(217)168-82(11)124(205)166-83(12)125(206)189-120(80(8)9)146(227)176-104(123(156)204)62-77(2)3/h17-19,28-29,37-52,71,76-85,96-114,119-122,191-197H,16,20-27,30-34,53-70,72-75,151-154H2,1-15H3,(H2,155,198)(H2,156,204)(H,161,165)(H,164,209)(H,166,205)(H,167,210)(H,168,217)(H,169,213)(H,170,212)(H,171,218)(H,172,223)(H,173,211)(H,174,216)(H,175,226)(H,176,227)(H,177,219)(H,178,215)(H,179,214)(H,180,225)(H,181,224)(H,182,228)(H,183,229)(H,184,208)(H,185,220)(H,186,221)(H,187,199)(H,188,207)(H,189,206)(H,190,222)(H,200,201)(H,202,203)(H4,157,158,162)(H4,159,160,163)/t81-,82-,83-,84-,85+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-,121-,122-/m0/s1
PubChem CID127034614
ChEMBLCHEMBL3736230
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
530922Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468
530924Vasoactive intestinal polypeptide receptor 1P32241VIPR1Homo sapiens (Human)457
530923Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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