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Ligand

NameCHEMBL1187422
Molecular formulaC144H228N40O39S
IUPAC name(3S)-4-[[1-[[(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-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight3175.71
Hydrogen bond acceptor47
Hydrogen bond donor48
XlogP-9.8
SynonymsN/A
Inchi KeyHQXKXZBVTQHTEG-XSXPZCDFSA-N
Inchi IDInChI=1S/C144H228N40O39S/c1-18-76(10)113(183-141(223)144(15,16)184-136(218)104(66-110(195)196)174-134(216)105(68-185)177-119(201)89(148)64-85-67-155-71-158-85)139(221)175-102(60-81-30-20-19-21-31-81)132(214)182-114(80(14)188)140(222)176-103(65-109(193)194)131(213)179-107(70-187)135(217)173-101(63-84-41-47-88(191)48-42-84)130(212)178-106(69-186)133(215)165-94(36-29-56-157-143(153)154)125(207)171-99(61-82-37-43-86(189)44-38-82)128(210)164-93(35-28-55-156-142(151)152)123(205)162-90(32-22-25-52-145)121(203)166-95(49-50-108(149)192)126(208)167-96(51-57-224-17)120(202)160-79(13)118(200)180-111(74(6)7)137(219)168-92(34-24-27-54-147)122(204)163-91(33-23-26-53-146)124(206)172-100(62-83-39-45-87(190)46-40-83)129(211)170-98(59-73(4)5)127(209)161-77(11)116(198)159-78(12)117(199)181-112(75(8)9)138(220)169-97(115(150)197)58-72(2)3/h19-21,30-31,37-48,67,71-80,89-107,111-114,185-191H,18,22-29,32-36,49-66,68-70,145-148H2,1-17H3,(H2,149,192)(H2,150,197)(H,155,158)(H,159,198)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,219)(H,169,220)(H,170,211)(H,171,207)(H,172,206)(H,173,217)(H,174,216)(H,175,221)(H,176,222)(H,177,201)(H,178,212)(H,179,213)(H,180,200)(H,181,199)(H,182,214)(H,183,223)(H,184,218)(H,193,194)(H,195,196)(H4,151,152,156)(H4,153,154,157)/t76-,77-,78-,79-,80+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,111-,112-,113-,114-/m0/s1
PubChem CID44566176
ChEMBLCHEMBL1187422
IUPHARN/A
BindingDB50250086
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
121826Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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