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Ligand

NameCHEMBL2372517
Molecular formulaC72H106N18O13S
IUPAC name(2S)-2-[[(2S)-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-[(2S)-2-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular weight1463.81
Hydrogen bond acceptor17
Hydrogen bond donor14
XlogP-0.2
SynonymsArg-Pro-Lys-Pro-Gln-Gln-Phe-Dip-Pro-Leu-Met
BDBM50030150
Inchi KeyJODIVSAUHZHVHM-CRAPKXISSA-N
Inchi IDInChI=1S/C72H106N18O13S/c1-43(2)41-52(64(96)81-48(61(77)93)34-40-104-3)86-68(100)56-29-18-39-90(56)71(103)60(59(45-21-9-5-10-22-45)46-23-11-6-12-24-46)87-65(97)53(42-44-19-7-4-8-20-44)85-63(95)49(30-32-57(75)91)82-62(94)50(31-33-58(76)92)83-66(98)55-28-17-38-89(55)70(102)51(26-13-14-35-73)84-67(99)54-27-16-37-88(54)69(101)47(74)25-15-36-80-72(78)79/h4-12,19-24,43,47-56,59-60H,13-18,25-42,73-74H2,1-3H3,(H2,75,91)(H2,76,92)(H2,77,93)(H,81,96)(H,82,94)(H,83,98)(H,84,99)(H,85,95)(H,86,100)(H,87,97)(H4,78,79,80)/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1
PubChem CID73356306
ChEMBLCHEMBL2372517
IUPHARN/A
BindingDB50030150
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
155775Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
155773Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
155774Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407

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