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Ligand

NameCHEMBL3314219
Molecular formulaC58H78N16O12
IUPAC name(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
Molecular weight1191.36
Hydrogen bond acceptor15
Hydrogen bond donor17
XlogP0.2
SynonymsBDBM50045502
Inchi KeyGQKVQVMOAYKSFZ-CBYTXAHFSA-N
Inchi IDInChI=1S/C58H78N16O12/c1-32(2)25-44(52(81)66-42(15-10-22-64-57(61)62-4)51(80)67-43(49(60)78)29-37-30-65-41-14-9-8-13-39(37)41)71-58(86)74-73-55(84)46(27-34-11-6-5-7-12-34)69-54(83)47(31-75)70-56(85)48(33(3)76)72-53(82)45(28-36-20-23-63-24-21-36)68-50(79)40(59)26-35-16-18-38(77)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-48,65,75-77H,10,15,22,25-29,31,59H2,1-4H3,(H2,60,78)(H,66,81)(H,67,80)(H,68,79)(H,69,83)(H,70,85)(H,72,82)(H,73,84)(H3,61,62,64)(H2,71,74,86)/t33-,40-,42+,43+,44+,45-,46+,47+,48+/m1/s1
PubChem CID118707488
ChEMBLCHEMBL3314219
IUPHARN/A
BindingDB50045502
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
445747KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398
445748KiSS-1 receptorQ924U1Kiss1rRattus norvegicus (Rat)396

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