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Ligand

NameCHEMBL3808736
Molecular formulaC73H117N25O17S2
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
Molecular weight1681.02
Hydrogen bond acceptor23
Hydrogen bond donor22
XlogP-3.9
SynonymsBDBM50172363
Inchi KeyAKZKEHWDJTYTMT-YTTRRXPYSA-N
Inchi IDInChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
PubChem CID127044072
ChEMBLCHEMBL3808736
IUPHARN/A
BindingDB50172363
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
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GLASS IDNameUniProtGeneSpeciesLength
521671Apelin receptorP35414APLNRHomo sapiens (Human)380

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