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Ligand

NameCHEMBL2373077
Molecular formulaC77H99N19O19S2
IUPAC name(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular weight1658.87
Hydrogen bond acceptor23
Hydrogen bond donor21
XlogP0.3
SynonymsN/A
Inchi KeySXTCEQTUQTVILZ-TYTOLDHJSA-N
Inchi IDInChI=1S/C77H99N19O19S2/c1-38(2)25-55(72(110)92-52(66(80)104)22-24-117-6)93-73(111)57(28-43-32-81-37-86-43)90-63(102)35-85-74(112)65(39(3)4)96-67(105)40(5)87-71(109)56(26-41-31-82-51-12-8-7-11-46(41)51)94-70(108)54(20-21-61(79)100)89-62(101)33-84-69(107)58(36-97)91-64(103)34-83-68(106)53(13-9-10-23-78)95-76(116)88-42-14-17-48-47(27-42)75(113)115-77(48)49-18-15-44(98)29-59(49)114-60-30-45(99)16-19-50(60)77/h7-8,11-12,14-19,27,29-32,37-40,52-58,65,82,97-99H,9-10,13,20-26,28,33-36,78H2,1-6H3,(H2,79,100)(H2,80,104)(H,81,86)(H,83,106)(H,84,107)(H,85,112)(H,87,109)(H,89,101)(H,90,102)(H,91,103)(H,92,110)(H,93,111)(H,94,108)(H,96,105)(H2,88,95,116)/t40-,52+,53-,54-,55-,56-,57-,58-,65-/m0/s1
PubChem CID73347235
ChEMBLCHEMBL2373077
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
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
325841Gastrin-releasing peptide receptorP52500GrprRattus norvegicus (Rat)384

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