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Ligand

NameCHEBI:58506
Molecular formulaC50H71N13O12
IUPAC name(3S)-3-azaniumyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxylato-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-4-oxobutanoate
Molecular weight1046.2
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-0.4
SynonymsIle(5)-angiotensin II dizwitterion
Inchi KeyCZGUSIXMZVURDU-JZXHSEFVSA-N
Inchi IDInChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
PubChem CID45266664
ChEMBLCHEMBL408403
IUPHAR2504
BindingDB50236697
DrugBankDB11842

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: 8
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
54288Beta-2 adrenergic receptorP07550ADRB2Homo sapiens (Human)413
54285Delta-type opioid receptorP41143OPRD1Homo sapiens (Human)372
54282Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359
54284Type-1 angiotensin II receptorP25104AGTR1Bos taurus (Bovine)359
54287Type-1 angiotensin II receptorP34976AGTR1Oryctolagus cuniculus (Rabbit)359
54286Type-1A angiotensin II receptorP25095Agtr1Rattus norvegicus (Rat)359
54281Type-1B angiotensin II receptorP29089Agtr1bRattus norvegicus (Rat)359
54283Type-2 angiotensin II receptorP50052AGTR2Homo sapiens (Human)363

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