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Ligand

NameCHEMBL2372838
Molecular formulaC78H111N21O19
IUPAC name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular weight1646.87
Hydrogen bond acceptor22
Hydrogen bond donor22
XlogP-3.9
SynonymsN/A
Inchi KeyAAGWHVQILVXNFH-LEBBXHLNSA-N
Inchi IDInChI=1S/C78H111N21O19/c1-5-6-19-53(91-76(117)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-75(116)60(40-100)88-44(4)102)68(109)92-55(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)74(115)93-56(33-45-16-8-7-9-17-45)71(112)90-54(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)73(114)89-52(21-12-13-30-79)67(108)86-39-63(104)99-32-15-23-62(99)77(118)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,114)(H,90,112)(H,91,117)(H,92,109)(H,93,115)(H,94,116)(H,95,110)(H,96,111)(H,97,113)(H,98,118)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
PubChem CID73351818
ChEMBLCHEMBL2372838
IUPHARN/A
BindingDBN/A
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
194Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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