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Ligand

NameCHEMBL2152054
Molecular formulaC62H81N15O14
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-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]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1260.42
Hydrogen bond acceptor16
Hydrogen bond donor17
XlogP-1.4
SynonymsBDBM50392484
Inchi KeyHRWKLPOVMNOZNU-INXYWQKQSA-N
Inchi IDInChI=1S/C62H81N15O14/c1-34(2)24-45(58(87)71-43(18-11-23-63)57(86)72-44(54(67)83)26-35-12-5-3-6-13-35)70-53(82)32-69-56(85)46(27-36-14-7-4-8-15-36)74-62(91)50(33-78)77-61(90)49(30-52(66)81)76-59(88)47(28-38-31-68-42-17-10-9-16-40(38)42)75-60(89)48(29-51(65)80)73-55(84)41(64)25-37-19-21-39(79)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,68,78-79H,11,18,23-30,32-33,63-64H2,1-2H3,(H2,65,80)(H2,66,81)(H2,67,83)(H,69,85)(H,70,82)(H,71,87)(H,72,86)(H,73,84)(H,74,91)(H,75,89)(H,76,88)(H,77,90)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PubChem CID71458412
ChEMBLCHEMBL2152054
IUPHARN/A
BindingDB50392484
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
122482KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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