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Ligand

NameCHEMBL411997
Molecular formulaC47H63N13O12S2
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(5S,8S,11S)-5-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-1,2-dithia-6,9-diazacyclotridec-11-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1066.22
Hydrogen bond acceptor17
Hydrogen bond donor13
XlogP-3.5
SynonymsAsp-Arg-Hcy-Tyr--Hcy-His-Pro-Phe
3-Amino-N-{1-[5-[2-[2-(1-carboxy-2-phenyl-ethylcarbamoyl)-pyrrolidin-1-yl]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethylcarbamoyl]-8-(4-hydroxy-benzyl)-7,10-dioxo-1,2-dithia-6,9-diaza-cyclotridec-11-ylcarbamoyl]-4-guanidino-butyl}-succinamic acid
BDBM50015662
c(Hcy 3,5)Angiotensin II
Inchi KeyFULUKRVDSYUNQA-MDKUUQCZSA-N
Inchi IDInChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
PubChem CID14756123
ChEMBLCHEMBL411997
IUPHARN/A
BindingDB50015662
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
87532Type-1B angiotensin II receptorP29089Agtr1bRattus norvegicus (Rat)359

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