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Ligand

NameCID 44566161
Molecular formulaC142H224N40O40S
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]-3-(4-hydroxyphenyl)-1-oxopropan-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 weight3163.65
Hydrogen bond acceptor48
Hydrogen bond donor49
XlogP-10.7
SynonymsN/A
Inchi KeyIFHWJMZWWPJUGS-DZONXZDOSA-N
Inchi IDInChI=1S/C142H224N40O40S/c1-16-74(10)113(179-108(192)65-156-120(202)102(62-109(193)194)173-135(217)104(66-183)176-119(201)88(146)61-83-64-153-69-157-83)139(221)174-101(60-82-36-44-87(190)45-37-82)133(215)182-114(78(14)186)140(222)175-103(63-110(195)196)132(214)178-106(68-185)136(218)172-100(59-81-34-42-86(189)43-35-81)131(213)177-105(67-184)134(216)164-93(29-24-53-155-142(151)152)126(208)170-98(57-79-30-38-84(187)39-31-79)129(211)163-92(28-23-52-154-141(149)150)124(206)161-89(25-17-20-49-143)122(204)165-94(46-47-107(147)191)127(209)166-95(48-54-223-15)121(203)159-77(13)118(200)180-111(72(6)7)137(219)167-91(27-19-22-51-145)123(205)162-90(26-18-21-50-144)125(207)171-99(58-80-32-40-85(188)41-33-80)130(212)169-97(56-71(4)5)128(210)160-75(11)116(198)158-76(12)117(199)181-112(73(8)9)138(220)168-96(115(148)197)55-70(2)3/h30-45,64,69-78,88-106,111-114,183-190H,16-29,46-63,65-68,143-146H2,1-15H3,(H2,147,191)(H2,148,197)(H,153,157)(H,156,202)(H,158,198)(H,159,203)(H,160,210)(H,161,206)(H,162,205)(H,163,211)(H,164,216)(H,165,204)(H,166,209)(H,167,219)(H,168,220)(H,169,212)(H,170,208)(H,171,207)(H,172,218)(H,173,217)(H,174,221)(H,175,222)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,215)(H,193,194)(H,195,196)(H4,149,150,154)(H4,151,152,155)/t74-,75-,76-,77-,78+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
PubChem CID44566161
ChEMBLCHEMBL498867
IUPHARN/A
BindingDB50250072
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
131883Pituitary adenylate cyclase-activating polypeptide type I receptorP41586ADCYAP1R1Homo sapiens (Human)468

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