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Ligand

NameCHEMBL2369767
Molecular formulaC43H59N9O9
IUPAC name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(E,2S)-1-amino-1-oxohept-5-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide
Molecular weight845.999
Hydrogen bond acceptor9
Hydrogen bond donor9
XlogP1.3
SynonymsBDBM50283255
(S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-pentanedioic acid 5-amide 1-({(S)-1-[(S)-1-({[(S)-1-((E)-(S)-1-carbamoyl-hex-4-enylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-carbamoyl)-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-amide)
Inchi KeyDSZWJUAPIPRUDO-IPFBOOAKSA-N
Inchi IDInChI=1S/C43H59N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h4-7,9-16,26,29-34H,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/b5-4+/t29-,30-,31-,32-,33-,34-/m0/s1
PubChem CID73345409
ChEMBLCHEMBL2369767
IUPHARN/A
BindingDB50283255
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
68123Neuromedin-K receptorP30098TACR3Cavia porcellus (Guinea pig)440
68121Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
68122Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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