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Ligand

NameCHEMBL267712
Molecular formulaC48H70N10O11S
IUPAC name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
Molecular weight995.207
Hydrogen bond acceptor14
Hydrogen bond donor10
XlogP-2.3
SynonymsBDBM50001600
N-{1-[1-(1-Benzyl-2-{5-[1-(1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-6-oxo-hexahydro-pyrrolo[3,4-b]pyrrol-1-yl}-2-oxo-ethylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-hydroxy-ethyl}-3-(2,6-diamino-hexanoylamino)-succinamic acid
Inchi KeyRXPYHERBFPILFA-MFWRFTSHSA-N
Inchi IDInChI=1S/C48H70N10O11S/c1-28(2)22-38(46(67)52-33(41(51)62)18-21-70-3)58-26-31-17-20-57(40(31)48(58)69)47(68)36(24-30-14-8-5-9-15-30)55-43(64)34(23-29-12-6-4-7-13-29)54-45(66)37(27-59)56-44(65)35(25-39(60)61)53-42(63)32(50)16-10-11-19-49/h4-9,12-15,28,31-38,40,59H,10-11,16-27,49-50H2,1-3H3,(H2,51,62)(H,52,67)(H,53,63)(H,54,66)(H,55,64)(H,56,65)(H,60,61)/t31?,32-,33-,34-,35-,36-,37-,38-,40?/m0/s1
PubChem CID44355648
ChEMBLCHEMBL267712
IUPHARN/A
BindingDB50001600
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
307628Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
307629Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
307627Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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