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Ligand

NameCHEMBL412753
Molecular formulaC55H78N12O17S2
IUPAC name(4S)-4-amino-5-[[(2S,3R)-1-[(2R)-2-[[(2S)-1-[[(2R)-1-[[(2S)-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]-3-(1H-indol-3-yl)-1-oxopropan-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 weight1243.42
Hydrogen bond acceptor21
Hydrogen bond donor18
XlogP-5.7
SynonymsBDBM50112115
Glu-Thr-Pro-Asp-Cys-Trp-Lys-Tyr-Cys-Val
Inchi KeyADPVHKPBVUVHRH-UXJOBGAXSA-N
Inchi IDInChI=1S/C55H78N12O17S2/c1-27(2)44(55(83)84)65-52(80)40(26-86)64-48(76)36(21-29-13-15-31(69)16-14-29)60-47(75)35(11-6-7-19-56)59-49(77)37(22-30-24-58-34-10-5-4-9-32(30)34)61-51(79)39(25-85)63-50(78)38(23-43(72)73)62-53(81)41-12-8-20-67(41)54(82)45(28(3)68)66-46(74)33(57)17-18-42(70)71/h4-5,9-10,13-16,24,27-28,33,35-41,44-45,58,68-69,85-86H,6-8,11-12,17-23,25-26,56-57H2,1-3H3,(H,59,77)(H,60,75)(H,61,79)(H,62,81)(H,63,78)(H,64,76)(H,65,80)(H,66,74)(H,70,71)(H,72,73)(H,83,84)/t28-,33+,35+,36+,37+,38+,39+,40+,41-,44+,45+/m1/s1
PubChem CID44296608
ChEMBLCHEMBL412753
IUPHARN/A
BindingDB50112115
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
2949Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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