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Ligand

NameCHEMBL384541
Molecular formulaC63H96N14O12S
IUPAC name(2S)-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-propylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight1273.61
Hydrogen bond acceptor15
Hydrogen bond donor12
XlogP1.2
SynonymsN/A
Inchi KeyAQGNWNRUTNABFD-FOGRETBCSA-N
Inchi IDInChI=1S/C63H96N14O12S/c1-5-29-63(62(89)75-47(36-39(2)3)57(84)69-42(53(67)80)28-35-90-4)30-16-34-77(63)61(88)49(38-41-19-10-7-11-20-41)74-58(85)48(37-40-17-8-6-9-18-40)73-56(83)44(24-26-51(65)78)70-55(82)45(25-27-52(66)79)71-59(86)50-23-15-33-76(50)60(87)46(21-12-13-31-64)72-54(81)43-22-14-32-68-43/h6-11,17-20,39,42-50,68H,5,12-16,21-38,64H2,1-4H3,(H2,65,78)(H2,66,79)(H2,67,80)(H,69,84)(H,70,82)(H,71,86)(H,72,81)(H,73,83)(H,74,85)(H,75,89)/t42-,43-,44-,45-,46-,47+,48-,49-,50-,63-/m0/s1
PubChem CID44297454
ChEMBLCHEMBL384541
IUPHARN/A
BindingDBN/A
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
11676Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
11675Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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