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Ligand

NameCHEMBL441391
Molecular formulaC56H82N12O18S2
IUPAC name(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[1-[[(2S)-6-amino-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-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1275.46
Hydrogen bond acceptor22
Hydrogen bond donor18
XlogP-6.1
SynonymsGlu-Thr-Pro-Asp-Cys-Phe-Ala-Lys-Tyr-Cys-Val
BDBM50112117
Inchi KeyBJAMTZMHRMORTN-ANRGEXKASA-N
Inchi IDInChI=1S/C56H82N12O18S2/c1-28(2)44(56(85)86)66-53(82)40(27-88)65-50(79)37(24-32-15-17-33(70)18-16-32)61-48(77)35(13-8-9-21-57)60-46(75)29(3)59-49(78)36(23-31-11-6-5-7-12-31)62-52(81)39(26-87)64-51(80)38(25-43(73)74)63-54(83)41-14-10-22-68(41)55(84)45(30(4)69)67-47(76)34(58)19-20-42(71)72/h5-7,11-12,15-18,28-30,34-41,44-45,69-70,87-88H,8-10,13-14,19-27,57-58H2,1-4H3,(H,59,78)(H,60,75)(H,61,77)(H,62,81)(H,63,83)(H,64,80)(H,65,79)(H,66,82)(H,67,76)(H,71,72)(H,73,74)(H,85,86)/t29?,30-,34+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1
PubChem CID44296600
ChEMBLN/A
IUPHARN/A
BindingDB50112117
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
24914Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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