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Ligand

NameCHEMBL427632
Molecular formulaC59H80N12O15S2
IUPAC name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
Molecular weight1261.48
Hydrogen bond acceptor19
Hydrogen bond donor17
XlogP-3.6
SynonymsBDBM50112114
Thr-Pro-Asp-Cys-Phe-Trp-Lys-Tyr-Cys-Val
Inchi KeyDNYPVZDKSSUOES-JVMQEBBWSA-N
Inchi IDInChI=1S/C59H80N12O15S2/c1-31(2)49(59(85)86)70-56(82)45(30-88)69-52(78)41(25-34-18-20-36(73)21-19-34)64-50(76)39(16-9-10-22-60)63-53(79)42(26-35-28-62-38-15-8-7-14-37(35)38)66-51(77)40(24-33-12-5-4-6-13-33)65-55(81)44(29-87)68-54(80)43(27-47(74)75)67-57(83)46-17-11-23-71(46)58(84)48(61)32(3)72/h4-8,12-15,18-21,28,31-32,39-46,48-49,62,72-73,87-88H,9-11,16-17,22-27,29-30,60-61H2,1-3H3,(H,63,79)(H,64,76)(H,65,81)(H,66,77)(H,67,83)(H,68,80)(H,69,78)(H,70,82)(H,74,75)(H,85,86)/t32-,39+,40+,41+,42+,43+,44+,45+,46-,48+,49+/m1/s1
PubChem CID44296161
ChEMBLCHEMBL427632
IUPHARN/A
BindingDB50112114
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
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GLASS IDNameUniProtGeneSpeciesLength
64790Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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