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Ligand

NameCHEMBL264395
Molecular formulaC45H67N11O8S
IUPAC name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(2S,5R,8S)-5,8-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadec-10-yl]acetyl]amino]-4-methylpentanamide
Molecular weight922.16
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP1.0
SynonymsBDBM50052515
(S)-2-{2-[(2S,5R,8S)-5,8-Dibenzyl-2-(3-guanidino-propyl)-3,6,9,15,19-pentaoxo-1,4,7,10,14pentaaza-cyclononadec-10-yl]-acetylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide
Inchi KeyNCFCVGUQIMTNNB-XLIVJYPCSA-N
Inchi IDInChI=1S/C45H67N11O8S/c1-29(2)25-34(42(62)53-32(40(46)60)20-24-65-3)52-39(59)28-56-23-12-22-49-37(57)18-10-19-38(58)51-33(17-11-21-50-45(47)48)41(61)54-35(26-30-13-6-4-7-14-30)43(63)55-36(44(56)64)27-31-15-8-5-9-16-31/h4-9,13-16,29,32-36H,10-12,17-28H2,1-3H3,(H2,46,60)(H,49,57)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H4,47,48,50)/t32-,33-,34-,35+,36-/m0/s1
PubChem CID44337561
ChEMBLCHEMBL264395
IUPHARN/A
BindingDB50052515
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
219731Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
219729Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
219730Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

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