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Ligand

NameCHEMBL2151653
Molecular formulaC65H85N17O14
IUPAC name(2S)-N-[(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-[(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-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Molecular weight1328.5
Hydrogen bond acceptor16
Hydrogen bond donor18
XlogP-0.3
SynonymsBDBM50392412
Inchi KeyVZQWRKAHIZUTDA-JMQQQMJGSA-N
Inchi IDInChI=1S/C65H85N17O14/c1-36(2)27-47(58(90)73-45(19-12-26-72-64(70)71-3)57(89)74-46(55(69)87)30-37-13-6-4-7-14-37)80-65(96)82-81-63(95)49(31-38-15-8-5-9-16-38)77-62(94)52(35-83)79-61(93)51(34-54(68)86)78-59(91)48(32-40-20-23-41-17-10-11-18-42(41)28-40)76-60(92)50(33-53(67)85)75-56(88)44(66)29-39-21-24-43(84)25-22-39/h4-11,13-18,20-25,28,36,44-52,83-84H,12,19,26-27,29-35,66H2,1-3H3,(H2,67,85)(H2,68,86)(H2,69,87)(H,73,90)(H,74,89)(H,75,88)(H,76,92)(H,77,94)(H,78,91)(H,79,93)(H,81,95)(H3,70,71,72)(H2,80,82,96)/t44-,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1
PubChem CID71460220
ChEMBLCHEMBL2151653
IUPHARN/A
BindingDB50392412
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
368145KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396
368146KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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