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Ligand

NameNeurokinin B
Molecular formulaC55H79N13O14S2
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]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 weight1210.43
Hydrogen bond acceptor18
Hydrogen bond donor14
XlogP-1.6
SynonymsCHEBI:80312
SR-05000014260
AKOS024456682
D07NNN
(NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2
[ Show all ]
Inchi KeyNHXYSAFTNPANFK-HDMCBQFHSA-N
Inchi IDInChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
PubChem CID5311312
ChEMBLCHEMBL437797
IUPHAR2090
BindingDB50079412
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: 10
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
223769Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
223770Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
223775Neuromedin-K receptorP30098TACR3Cavia porcellus (Guinea pig)440
554383Neuromedin-K receptorP47937Tacr3Mus musculus (Mouse)452
223771Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
223774Substance-K receptorP21452TACR2Homo sapiens (Human)398
223777Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
223772Substance-P receptorP25103TACR1Homo sapiens (Human)407
223773Substance-P receptorP14600Tacr1Rattus norvegicus (Rat)407
223778Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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