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Ligand

NameCID 44139848
Molecular formulaC148H228N40O39S
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-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3223.75
Hydrogen bond acceptor47
Hydrogen bond donor48
XlogP-8.7
SynonymsN/A
Inchi KeyHVFBYLQDWMQSMM-FOKAWQFJSA-N
Inchi IDInChI=1S/C148H228N40O39S/c1-16-79(10)119(185-114(197)70-162-126(207)108(67-115(198)199)179-141(222)110(71-189)182-125(206)94(152)66-90-69-159-74-163-90)145(226)180-107(62-84-35-43-89(44-36-84)88-28-18-17-19-29-88)139(220)188-120(83(14)192)146(227)181-109(68-116(200)201)138(219)184-112(73-191)142(223)178-106(65-87-41-49-93(195)50-42-87)137(218)183-111(72-190)140(221)170-99(34-27-58-161-148(157)158)132(213)176-104(63-85-37-45-91(193)46-38-85)135(216)169-98(33-26-57-160-147(155)156)130(211)167-95(30-20-23-54-149)128(209)171-100(51-52-113(153)196)133(214)172-101(53-59-228-15)127(208)165-82(13)124(205)186-117(77(6)7)143(224)173-97(32-22-25-56-151)129(210)168-96(31-21-24-55-150)131(212)177-105(64-86-39-47-92(194)48-40-86)136(217)175-103(61-76(4)5)134(215)166-80(11)122(203)164-81(12)123(204)187-118(78(8)9)144(225)174-102(121(154)202)60-75(2)3/h17-19,28-29,35-50,69,74-83,94-112,117-120,189-195H,16,20-27,30-34,51-68,70-73,149-152H2,1-15H3,(H2,153,196)(H2,154,202)(H,159,163)(H,162,207)(H,164,203)(H,165,208)(H,166,215)(H,167,211)(H,168,210)(H,169,216)(H,170,221)(H,171,209)(H,172,214)(H,173,224)(H,174,225)(H,175,217)(H,176,213)(H,177,212)(H,178,223)(H,179,222)(H,180,226)(H,181,227)(H,182,206)(H,183,218)(H,184,219)(H,185,197)(H,186,205)(H,187,204)(H,188,220)(H,198,199)(H,200,201)(H4,155,156,160)(H4,157,158,161)/t79-,80-,81-,82-,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-/m0/s1
PubChem CID44139848
ChEMBLCHEMBL507480
IUPHARN/A
BindingDB50250074
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
124900Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468
525161Vasoactive intestinal polypeptide receptor 1P32241VIPR1Homo sapiens (Human)457
525160Vasoactive intestinal polypeptide receptor 2P41587VIPR2Homo sapiens (Human)438

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