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Ligand

NameCHEMBL3964403
Molecular formulaC63H82N16O13
IUPAC name(2S)-2-[[(3S)-2-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Molecular weight1271.45
Hydrogen bond acceptor14
Hydrogen bond donor16
XlogP0.8
SynonymsBDBM50196426
Inchi KeyFVUNQXKCUOSYTK-QEORBWQISA-N
Inchi IDInChI=1S/C63H82N16O13/c1-34(2)26-47(56(86)71-45(20-13-25-68-62(66)67-5)55(85)72-46(54(65)84)29-41-32-69-44-19-12-11-18-43(41)44)75-63(92)78-77-58(88)48(27-37-14-7-6-8-15-37)74-60(90)53(35(3)80)76-57(87)49(31-52(64)83)73-59(89)51-30-39-16-9-10-17-40(39)33-79(51)61(91)50(70-36(4)81)28-38-21-23-42(82)24-22-38/h6-12,14-19,21-24,32,34-35,45-51,53,69,80,82H,13,20,25-31,33H2,1-5H3,(H2,64,83)(H2,65,84)(H,70,81)(H,71,86)(H,72,85)(H,73,89)(H,74,90)(H,76,87)(H,77,88)(H3,66,67,68)(H2,75,78,92)/t35-,45+,46+,47+,48+,49+,50-,51+,53+/m1/s1
PubChem CID134150351
ChEMBLCHEMBL3964403
IUPHARN/A
BindingDB50196426
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548938KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
548939KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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