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Ligand

NameCHEMBL221764
Molecular formulaC78H106N20O19
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
Molecular weight1627.83
Hydrogen bond acceptor20
Hydrogen bond donor21
XlogP-2.6
SynonymsBDBM50203798
Inchi KeyBWTFWRFVSUASLT-WOUDKVOTSA-N
Inchi IDInChI=1S/C78H106N20O19/c1-41(2)29-49(79)77(116)98-28-14-22-61(98)76(115)96-59(37-64(82)103)73(112)92-55(33-45-23-25-47(100)26-24-45)70(109)94-57(35-62(80)101)72(111)93-56(34-46-38-86-50-20-12-11-19-48(46)50)71(110)95-58(36-63(81)102)74(113)97-60(40-99)75(114)91-54(32-44-17-9-6-10-18-44)67(106)87-39-65(104)88-53(30-42(3)4)69(108)89-51(21-13-27-85-78(84)117)68(107)90-52(66(83)105)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,38,41-42,49,51-61,86,99-100H,13-14,21-22,27-37,39-40,79H2,1-4H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,91,114)(H,92,112)(H,93,111)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H3,84,85,117)/t49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
PubChem CID44419676
ChEMBLCHEMBL221764
IUPHARN/A
BindingDB50203798
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
34714KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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