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Ligand

NameCHEMBL428986
Molecular formulaC50H64N12O11
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-[(4-hydroxyphenyl)methyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1009.14
Hydrogen bond acceptor14
Hydrogen bond donor12
XlogP-1.4
SynonymsBDBM50175584
(S)-3-Amino-N-((S)-1-{1-[(S)-3-[2-[2-((S)-(S)-1-carboxy-2-phenyl-ethylcarbamoyl)-pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethylcarbamoyl]-5-(4-hydroxy-benzyl)-benzylcarbamoyl]-2-methyl-propylcarbamoyl}-4-guanidino-butyl)-succinamic acid
Inchi KeyCMAVZZBTDLNPCF-JWWLOPLXSA-N
Inchi IDInChI=1S/C50H64N12O11/c1-28(2)42(61-45(68)37(10-6-16-55-50(52)53)58-44(67)36(51)24-41(64)65)47(70)56-25-32-19-31(18-30-12-14-35(63)15-13-30)20-33(21-32)43(66)59-38(23-34-26-54-27-57-34)48(71)62-17-7-11-40(62)46(69)60-39(49(72)73)22-29-8-4-3-5-9-29/h3-5,8-9,12-15,19-21,26-28,36-40,42,63H,6-7,10-11,16-18,22-25,51H2,1-2H3,(H,54,57)(H,56,70)(H,58,67)(H,59,66)(H,60,69)(H,61,68)(H,64,65)(H,72,73)(H4,52,53,55)/t36-,37-,38-,39-,40-,42-/m0/s1
PubChem CID11564291
ChEMBLCHEMBL428986
IUPHARN/A
BindingDB50175584
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
45167Type-1B angiotensin II receptorP29089Agtr1bRattus norvegicus (Rat)359
45168Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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