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Ligand

NameCHEMBL266899
Molecular formulaC48H69N13O10
IUPAC name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Molecular weight988.161
Hydrogen bond acceptor13
Hydrogen bond donor12
XlogP-1.0
SynonymsBDBM50052101
2-({1-[2-{2-[2-{2-[5-Guanidino-2-(2-methylamino-acetylamino)-pentanoylamino]-3-methyl-butyrylamino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-3-(3H-imidazol-4-yl)-propionyl]-pyrrolidine-2-carbonyl}-amino)-3-phenyl-propionic acid
Inchi KeyGSWMBMLSANAKLE-PRAUMHCQSA-N
Inchi IDInChI=1S/C48H69N13O10/c1-27(2)39(59-41(64)33(55-38(63)25-51-5)13-9-19-53-48(49)50)44(67)56-34(21-30-15-17-32(62)18-16-30)42(65)60-40(28(3)4)45(68)57-35(23-31-24-52-26-54-31)46(69)61-20-10-14-37(61)43(66)58-36(47(70)71)22-29-11-7-6-8-12-29/h6-8,11-12,15-18,24,26-28,33-37,39-40,51,62H,9-10,13-14,19-23,25H2,1-5H3,(H,52,54)(H,55,63)(H,56,67)(H,57,68)(H,58,66)(H,59,64)(H,60,65)(H,70,71)(H4,49,50,53)/t33-,34-,35-,36-,37+,39-,40-/m0/s1
PubChem CID44325448
ChEMBLCHEMBL266899
IUPHARN/A
BindingDB50052101
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
104531Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359
104532Type-1 angiotensin II receptorP25104AGTR1Bos taurus (Bovine)359

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