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Ligand

NameCHEMBL429558
Molecular formulaC61H80N12O18S2
IUPAC name(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-3-carboxy-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1333.5
Hydrogen bond acceptor21
Hydrogen bond donor18
XlogP-1.9
SynonymsBDBM50112112
Glu-Thr-Pro-Asp-Cys-Phe-Trp-Ala-Tyr-Cys-Val
Inchi KeyDLYYRONXNNKUJL-QCJAOBQJSA-N
Inchi IDInChI=1S/C61H80N12O18S2/c1-30(2)49(61(90)91)71-58(87)45(29-93)70-55(84)40(24-34-16-18-36(75)19-17-34)65-51(80)31(3)64-53(82)42(25-35-27-63-39-14-9-8-13-37(35)39)67-54(83)41(23-33-11-6-5-7-12-33)66-57(86)44(28-92)69-56(85)43(26-48(78)79)68-59(88)46-15-10-22-73(46)60(89)50(32(4)74)72-52(81)38(62)20-21-47(76)77/h5-9,11-14,16-19,27,30-32,38,40-46,49-50,63,74-75,92-93H,10,15,20-26,28-29,62H2,1-4H3,(H,64,82)(H,65,80)(H,66,86)(H,67,83)(H,68,88)(H,69,85)(H,70,84)(H,71,87)(H,72,81)(H,76,77)(H,78,79)(H,90,91)/t31?,32-,38+,40+,41+,42+,43+,44+,45+,46-,49+,50+/m1/s1
PubChem CID44296599
ChEMBLN/A
IUPHARN/A
BindingDB50112112
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
63480Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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