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Ligand

NameCHEMBL385105
Molecular formulaC75H100N18O18
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]-1-oxopropan-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 weight1541.73
Hydrogen bond acceptor19
Hydrogen bond donor19
XlogP-1.7
SynonymsBDBM50203790
Inchi KeyADIXEVXADNNEHE-SLYQSURSSA-N
Inchi IDInChI=1S/C75H100N18O18/c1-39(2)27-48(76)75(111)93-26-14-21-59(93)74(110)91-57(35-62(79)98)71(107)87-53(31-44-22-24-46(95)25-23-44)68(104)89-55(33-60(77)96)70(106)88-54(32-45-36-81-49-20-13-12-19-47(45)49)69(105)90-56(34-61(78)97)72(108)92-58(38-94)73(109)86-52(30-43-17-10-7-11-18-43)66(102)82-37-63(99)84-51(28-40(3)4)67(103)83-41(5)65(101)85-50(64(80)100)29-42-15-8-6-9-16-42/h6-13,15-20,22-25,36,39-41,48,50-59,81,94-95H,14,21,26-35,37-38,76H2,1-5H3,(H2,77,96)(H2,78,97)(H2,79,98)(H2,80,100)(H,82,102)(H,83,103)(H,84,99)(H,85,101)(H,86,109)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)/t41-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
PubChem CID44419644
ChEMBLCHEMBL385105
IUPHARN/A
BindingDB50203790
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
2353KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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