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Ligand

NameCHEMBL329888
Molecular formulaC46H58N8O11S
IUPAC name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular weight931.075
Hydrogen bond acceptor13
Hydrogen bond donor11
XlogP0.6
SynonymsBDBM50407436
Inchi KeyBCSKTPXLEUWETE-PNIVNVQDSA-N
Inchi IDInChI=1S/C46H58N8O11S/c1-26(2)19-35(43(61)51-34(46(64)65)17-18-66-3)50-39(56)25-49-42(60)38(22-29-24-48-33-12-8-7-11-31(29)33)54-45(63)37(20-27-9-5-4-6-10-27)53-44(62)36(21-28-13-15-30(55)16-14-28)52-41(59)32(47)23-40(57)58/h4-16,24,26,32,34-38,48,55H,17-23,25,47H2,1-3H3,(H,49,60)(H,50,56)(H,51,61)(H,52,59)(H,53,62)(H,54,63)(H,57,58)(H,64,65)/t32-,34-,35-,36-,37-,38+/m0/s1
PubChem CID10486004
ChEMBLCHEMBL329888
IUPHARN/A
BindingDB50407436
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
20472Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
20473Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
20474Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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