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Name | CHEMBL264341 |
---|---|
Molecular formula | C63H96N18O13S |
IUPAC name | (2S)-2-[[(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(Z)-3-[[(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]amino]-3-oxo-1-phenylprop-1-en-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide |
Molecular weight | 1345.63 |
Hydrogen bond acceptor | 17 |
Hydrogen bond donor | 15 |
XlogP | -2.2 |
Synonyms | Arg-Pro-Lys-Pro-Gln-Gln-deltaZPhe-Phe-Gly-Leu-Met BDBM50030155 |
Inchi Key | DDMOCKJMEBSACV-BCWKRUTLSA-N |
Inchi ID | InChI=1S/C63H96N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,35,37,40-46,48-49H,10-14,19-34,36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/b47-35-/t40-,41-,42-,43-,44-,45-,46-,48-,49+/m0/s1 |
PubChem CID | 44287824 |
ChEMBL | CHEMBL264341 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | ![]() |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
57199 | Neuromedin-K receptor | P16177 | Tacr3 | Rattus norvegicus (Rat) | 452 |
57198 | Substance-K receptor | P16610 | Tacr2 | Rattus norvegicus (Rat) | 390 |
57200 | Substance-P receptor | P14600 | Tacr1 | Rattus norvegicus (Rat) | 407 |
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