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Ligand

NameCHEMBL402669
Molecular formulaC70H103N13O13
IUPAC name(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
Molecular weight1334.67
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP9.5
SynonymsBDBM50408259
Inchi KeyDZFNZWQGZFYCMN-JTXXMHATSA-N
Inchi IDInChI=1S/C70H103N13O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-31-59(86)96-42-57(76-46(6)84)64(89)77-53(29-23-36-74-70(71)72)62(87)81-60(44(2)3)66(91)78-54(38-47-32-34-51(85)35-33-47)63(88)82-61(45(4)5)67(92)79-55(40-50-41-73-43-75-50)68(93)83-37-24-30-58(83)65(90)80-56(69(94)95)39-49-27-22-26-48-25-20-21-28-52(48)49/h20-22,25-28,32-35,41,43-45,53-58,60-61,85H,7-19,23-24,29-31,36-40,42H2,1-6H3,(H,73,75)(H,76,84)(H,77,89)(H,78,91)(H,79,92)(H,80,90)(H,81,87)(H,82,88)(H,94,95)(H4,71,72,74)/t53-,54-,55-,56+,57-,58-,60-,61-/m0/s1
PubChem CID44340064
ChEMBLCHEMBL402669
IUPHARN/A
BindingDB50408259
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.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
72599Type-1 angiotensin II receptorP34976AGTR1Oryctolagus cuniculus (Rabbit)359
72600Type-1 angiotensin II receptorP25104AGTR1Bos taurus (Bovine)359

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