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Ligand

NameCHEMBL2372899
Molecular formulaC62H85N13O16S2
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-[[(2S)-2-aminopropanoyl]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 weight1332.56
Hydrogen bond acceptor20
Hydrogen bond donor18
XlogP-3.9
SynonymsN/A
Inchi KeyBGWFEWBKHYFDMS-PPSMDKIXSA-N
Inchi IDInChI=1S/C62H85N13O16S2/c1-32(2)50(62(90)91)73-59(87)47(31-93)72-55(83)43(26-36-19-21-38(77)22-20-36)67-53(81)41(17-10-11-23-63)66-56(84)44(27-37-29-65-40-16-9-8-15-39(37)40)69-54(82)42(25-35-13-6-5-7-14-35)68-58(86)46(30-92)71-57(85)45(28-49(78)79)70-60(88)48-18-12-24-75(48)61(89)51(34(4)76)74-52(80)33(3)64/h5-9,13-16,19-22,29,32-34,41-48,50-51,65,76-77,92-93H,10-12,17-18,23-28,30-31,63-64H2,1-4H3,(H,66,84)(H,67,81)(H,68,86)(H,69,82)(H,70,88)(H,71,85)(H,72,83)(H,73,87)(H,74,80)(H,78,79)(H,90,91)/t33-,34+,41-,42-,43-,44-,45-,46-,47-,48+,50-,51-/m0/s1
PubChem CID73356357
ChEMBLCHEMBL2372899
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
23476Urotensin-2 receptorQ9UKP6UTS2RHomo sapiens (Human)389

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