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Ligand

NameCHEMBL415138
Molecular formulaC49H77N15O15
IUPAC name(3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoic acid
Molecular weight1116.24
Hydrogen bond acceptor16
Hydrogen bond donor15
XlogP-4.8
SynonymsAc-SFLLRDPQDK-NH2
BDBM50031379
Inchi KeyAVTFQUDWSRPPSJ-VXJRNSOOSA-N
Inchi IDInChI=1S/C49H77N15O15/c1-24(2)17-30(59-43(74)31(18-25(3)4)60-44(75)32(19-27-11-7-6-8-12-27)61-46(77)35(23-65)56-26(5)66)42(73)57-28(13-9-15-55-49(53)54)41(72)63-34(21-38(51)68)48(79)64-16-10-14-36(64)47(78)62-33(20-37(50)67)45(76)58-29(40(52)71)22-39(69)70/h6-8,11-12,24-25,28-36,65H,9-10,13-23H2,1-5H3,(H2,50,67)(H2,51,68)(H2,52,71)(H,56,66)(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,72)(H,69,70)(H4,53,54,55)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
PubChem CID10441247
ChEMBLCHEMBL415138
IUPHARN/A
BindingDB50031379
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
15615Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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