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Ligand

NameCHEMBL3578011
Molecular formulaC87H143N29O20
IUPAC name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
Molecular weight1915.28
Hydrogen bond acceptor25
Hydrogen bond donor31
XlogP-2.9
SynonymsBDBM50089433
Inchi KeyAFKDNXVZFDQAAI-YFNZKPSRSA-N
Inchi IDInChI=1S/C87H143N29O20/c1-44(2)34-61(109-72(124)55(103-49(10)118)16-11-12-30-88)77(129)105-57(18-14-32-100-86(94)95)75(127)114-66(40-52-42-98-43-102-52)81(133)113-65(39-51-22-26-54(120)27-23-51)80(132)110-63(36-46(5)6)79(131)115-67(41-69(90)122)82(134)111-62(35-45(3)4)78(130)112-64(37-47(7)8)83(135)116-70(48(9)117)84(136)107-58(19-15-33-101-87(96)97)73(125)106-59(28-29-68(89)121)76(128)104-56(17-13-31-99-85(92)93)74(126)108-60(71(91)123)38-50-20-24-53(119)25-21-50/h20-27,42-48,55-67,70,117,119-120H,11-19,28-41,88H2,1-10H3,(H2,89,121)(H2,90,122)(H2,91,123)(H,98,102)(H,103,118)(H,104,128)(H,105,129)(H,106,125)(H,107,136)(H,108,126)(H,109,124)(H,110,132)(H,111,134)(H,112,130)(H,113,133)(H,114,127)(H,115,131)(H,116,135)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t48-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,70+/m1/s1
PubChem CID122178182
ChEMBLCHEMBL3578011
IUPHARN/A
BindingDB50089433
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
463406Growth hormone secretagogue receptor type 1Q92847GHSRHomo sapiens (Human)366
463407Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381

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