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Ligand

NameCID 44566183
Molecular formulaC143H224N40O39S
IUPAC name(3S)-4-[[2-[[(2S,3S)-1-[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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-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 weight3159.67
Hydrogen bond acceptor47
Hydrogen bond donor47
XlogP-10.4
SynonymsN/A
Inchi KeyPDXRJVGMYAKHEU-ZMQKHOSQSA-N
Inchi IDInChI=1S/C143H224N40O39S/c1-16-75(10)113(179-108(192)66-157-121(202)102(63-109(193)194)174-135(216)104(67-184)176-120(201)89(147)62-84-65-154-70-158-84)141(222)183-55-48-83-27-17-18-28-88(83)115(183)140(221)182-114(79(14)187)139(220)175-103(64-110(195)196)133(214)178-106(69-186)136(217)173-101(61-82-38-44-87(190)45-39-82)132(213)177-105(68-185)134(215)165-94(33-26-54-156-143(152)153)127(208)171-99(59-80-34-40-85(188)41-35-80)130(211)164-93(32-25-53-155-142(150)151)125(206)162-90(29-19-22-50-144)123(204)166-95(46-47-107(148)191)128(209)167-96(49-56-223-15)122(203)160-78(13)119(200)180-111(73(6)7)137(218)168-92(31-21-24-52-146)124(205)163-91(30-20-23-51-145)126(207)172-100(60-81-36-42-86(189)43-37-81)131(212)170-98(58-72(4)5)129(210)161-76(11)117(198)159-77(12)118(199)181-112(74(8)9)138(219)169-97(116(149)197)57-71(2)3/h17-18,27-28,34-45,65,70-79,89-106,111-115,184-190H,16,19-26,29-33,46-64,66-69,144-147H2,1-15H3,(H2,148,191)(H2,149,197)(H,154,158)(H,157,202)(H,159,198)(H,160,203)(H,161,210)(H,162,206)(H,163,205)(H,164,211)(H,165,215)(H,166,204)(H,167,209)(H,168,218)(H,169,219)(H,170,212)(H,171,208)(H,172,207)(H,173,217)(H,174,216)(H,175,220)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,221)(H,193,194)(H,195,196)(H4,150,151,155)(H4,152,153,156)/t75-,76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-,115?/m0/s1
PubChem CID44566183
ChEMBLCHEMBL525796
IUPHARN/A
BindingDB50250093
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
257377Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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