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Ligand

NameCHEMBL441181
Molecular formulaC50H60N10O11S
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight1009.15
Hydrogen bond acceptor13
Hydrogen bond donor13
XlogP0.3
SynonymsBDBM50407415
Inchi KeyFAIJOLLBIRKGMK-YNYTUOIJSA-N
Inchi IDInChI=1S/C50H60N10O11S/c1-26(2)43(60-47(67)40(20-29-24-54-36-15-9-6-12-32(29)36)57-48(68)41(25-61)59-44(64)33(51)21-42(62)63)49(69)58-39(19-28-23-53-35-14-8-5-11-31(28)35)46(66)56-38(45(65)55-37(50(70)71)16-17-72-3)18-27-22-52-34-13-7-4-10-30(27)34/h4-15,22-24,26,33,37-41,43,52-54,61H,16-21,25,51H2,1-3H3,(H,55,65)(H,56,66)(H,57,68)(H,58,69)(H,59,64)(H,60,67)(H,62,63)(H,70,71)/t33-,37-,38+,39+,40+,41-,43-/m0/s1
PubChem CID44324533
ChEMBLCHEMBL441181
IUPHARN/A
BindingDB50407415
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
73431Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384
73432Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
73433Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390

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