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Ligand

NameCHEMBL2347498
Molecular formulaC53H75N13O14S2
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(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]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1182.38
Hydrogen bond acceptor18
Hydrogen bond donor13
XlogP-2.7
SynonymsBDBM50432265
Inchi KeyAWMSWGJKRLLBPT-PVEGFDORSA-N
Inchi IDInChI=1S/C53H75N13O14S2/c1-30(2)20-37(50(77)62-35(46(55)73)16-18-81-4)60-42(67)28-58-52(79)41(22-32-14-10-7-11-15-32)66(3)53(80)40(21-31-12-8-6-9-13-31)61-43(68)27-57-48(75)39(25-45(71)72)65-51(78)38(23-33-26-56-29-59-33)64-49(76)36(17-19-82-5)63-47(74)34(54)24-44(69)70/h6-15,26,29-30,34-41H,16-25,27-28,54H2,1-5H3,(H2,55,73)(H,56,59)(H,57,75)(H,58,79)(H,60,67)(H,61,68)(H,62,77)(H,63,74)(H,64,76)(H,65,78)(H,69,70)(H,71,72)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
PubChem CID71584104
ChEMBLCHEMBL2347498
IUPHARN/A
BindingDB50432265
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
16171Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
16172Substance-K receptorP21452TACR2Homo sapiens (Human)398
16173Substance-P receptorP25103TACR1Homo sapiens (Human)407

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