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Ligand

NameCHEMBL438716
Molecular formulaC48H60N12O11
IUPAC name(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular weight981.081
Hydrogen bond acceptor13
Hydrogen bond donor14
XlogP-1.4
SynonymsBDBM50407439
Inchi KeyFKGMYQLIIAUAEG-IWYPZQBHSA-N
Inchi IDInChI=1S/C48H60N12O11/c1-25(2)41(46(69)55-24-39(62)56-37(19-27-22-53-33-10-5-3-8-30(27)33)44(67)57-35(47(70)71)12-7-17-52-48(50)51)60-45(68)38(20-28-23-54-34-11-6-4-9-31(28)34)59-43(66)36(18-26-13-15-29(61)16-14-26)58-42(65)32(49)21-40(63)64/h3-6,8-11,13-16,22-23,25,32,35-38,41,53-54,61H,7,12,17-21,24,49H2,1-2H3,(H,55,69)(H,56,62)(H,57,67)(H,58,65)(H,59,66)(H,60,68)(H,63,64)(H,70,71)(H4,50,51,52)/t32-,35-,36-,37+,38+,41-/m0/s1
PubChem CID44324633
ChEMBLCHEMBL438716
IUPHARN/A
BindingDB50407439
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
80400Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
80401Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
80402Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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