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Ligand

NameCID 44566155
Molecular formulaC144H228N40O39S
IUPAC name(5S)-6-[[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-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexanoic acid
Molecular weight3175.71
Hydrogen bond acceptor47
Hydrogen bond donor48
XlogP-9.6
SynonymsN/A
Inchi KeyUPJJLPAJAYCPQZ-HZASUMKKSA-N
Inchi IDInChI=1S/C144H228N40O39S/c1-16-77(10)115(181-110(193)68-158-122(203)91(34-26-37-111(194)195)163-136(217)106(69-185)178-121(202)90(148)65-86-67-155-72-159-86)141(222)176-104(61-82-29-18-17-19-30-82)135(216)184-116(81(14)188)142(223)177-105(66-112(196)197)134(215)180-108(71-187)138(219)175-103(64-85-42-48-89(191)49-43-85)133(214)179-107(70-186)137(218)167-96(36-28-57-157-144(153)154)128(209)173-101(62-83-38-44-87(189)45-39-83)131(212)166-95(35-27-56-156-143(151)152)126(207)164-92(31-20-23-53-145)124(205)168-97(50-51-109(149)192)129(210)169-98(52-58-224-15)123(204)161-80(13)120(201)182-113(75(6)7)139(220)170-94(33-22-25-55-147)125(206)165-93(32-21-24-54-146)127(208)174-102(63-84-40-46-88(190)47-41-84)132(213)172-100(60-74(4)5)130(211)162-78(11)118(199)160-79(12)119(200)183-114(76(8)9)140(221)171-99(117(150)198)59-73(2)3/h17-19,29-30,38-49,67,72-81,90-108,113-116,185-191H,16,20-28,31-37,50-66,68-71,145-148H2,1-15H3,(H2,149,192)(H2,150,198)(H,155,159)(H,158,203)(H,160,199)(H,161,204)(H,162,211)(H,163,217)(H,164,207)(H,165,206)(H,166,212)(H,167,218)(H,168,205)(H,169,210)(H,170,220)(H,171,221)(H,172,213)(H,173,209)(H,174,208)(H,175,219)(H,176,222)(H,177,223)(H,178,202)(H,179,214)(H,180,215)(H,181,193)(H,182,201)(H,183,200)(H,184,216)(H,194,195)(H,196,197)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1
PubChem CID44566155
ChEMBLCHEMBL501257
IUPHARN/A
BindingDB50250066
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
342306Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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