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Ligand

NameCHEMBL3944194
Molecular formulaC61H82N16O14S
IUPAC name(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular weight1295.48
Hydrogen bond acceptor17
Hydrogen bond donor17
XlogP-0.6
SynonymsN/A
Inchi KeyHDJRYCQLBIVGLT-ZHFDEYGUSA-N
Inchi IDInChI=1S/C61H82N16O14S/c1-32(2)21-44(74-60(90)48(26-49(63)80)72-50(81)29-67-55(85)41(62)22-36-15-17-39(79)18-16-36)57(87)76-46(24-37-27-66-42-14-10-9-13-40(37)42)56(86)70-33(3)54(84)77-52(34(4)78)61(91)68-30-51(82)71-47(25-38-28-65-31-69-38)59(89)75-45(23-35-11-7-6-8-12-35)58(88)73-43(53(64)83)19-20-92-5/h6-18,27-28,31-34,41,43-48,52,66,78-79H,19-26,29-30,62H2,1-5H3,(H2,63,80)(H2,64,83)(H,65,69)(H,67,85)(H,68,91)(H,70,86)(H,71,82)(H,72,81)(H,73,88)(H,74,90)(H,75,89)(H,76,87)(H,77,84)/t33-,34+,41-,43-,44-,45-,46-,47-,48-,52-/m0/s1
PubChem CID134145848
ChEMBLCHEMBL3944194
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
549240Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
549241Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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