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Ligand

NameCHEMBL265155
Molecular formulaC60H100N18O13S2
IUPAC name(2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-methylsulfanyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1345.69
Hydrogen bond acceptor18
Hydrogen bond donor15
XlogP-2.9
SynonymsArg-Pro-Lys-Pro-Gln-Gln-Phe-Met-Gly-Leu-Met
BDBM50030170
Inchi KeyKILCFUOZURTGJR-HMRYRWBASA-N
Inchi IDInChI=1S/C60H100N18O13S2/c1-35(2)32-43(54(86)71-38(50(65)82)25-31-93-4)70-49(81)34-69-51(83)39(18-13-30-92-3)72-55(87)44(33-36-14-6-5-7-15-36)76-53(85)40(21-23-47(63)79)73-52(84)41(22-24-48(64)80)74-56(88)46-20-12-29-78(46)59(91)42(17-8-9-26-61)75-57(89)45-19-11-28-77(45)58(90)37(62)16-10-27-68-60(66)67/h5-7,14-15,35,37-46H,8-13,16-34,61-62H2,1-4H3,(H2,63,79)(H2,64,80)(H2,65,82)(H,69,83)(H,70,81)(H,71,86)(H,72,87)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H4,66,67,68)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
PubChem CID44288099
ChEMBLCHEMBL265155
IUPHARN/A
BindingDB50030170
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
169890Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
169889Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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