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Name | CHEMBL2372521 |
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Molecular formula | C71H102N18O13S |
IUPAC name | (2S)-2-[[(2S)-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-[[(1S)-2-[[(1S)-2-[[2-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-(9H-fluoren-9-yl)-2-oxoethyl]amino]-1-(2,3-dihydro-1H-inden-1-yl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]pentanediamide |
Molecular weight | 1447.77 |
Hydrogen bond acceptor | 17 |
Hydrogen bond donor | 15 |
XlogP | -1.0 |
Synonyms | Arg-Pro-Lys-Pro-Gln-Gln-Phe-(2S,3S)Ing-Flg-Leu-Met BDBM50030163 |
Inchi Key | GKKRAPYPAROMRG-YXRAUDDLSA-N |
Inchi ID | InChI=1S/C71H102N18O13S/c1-39(2)37-52(64(96)82-48(61(76)93)31-36-103-3)81-57(92)38-80-67(99)60(58-44-19-8-6-17-42(44)43-18-7-9-20-45(43)58)87-68(100)59(46-26-25-40-15-4-5-16-41(40)46)86-63(95)50(28-30-56(75)91)83-62(94)49(27-29-55(74)90)84-65(97)54-24-14-35-89(54)70(102)51(22-10-11-32-72)85-66(98)53-23-13-34-88(53)69(101)47(73)21-12-33-79-71(77)78/h4-9,15-20,39,46-54,58-60H,10-14,21-38,72-73H2,1-3H3,(H2,74,90)(H2,75,91)(H2,76,93)(H,80,99)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H,85,98)(H,86,95)(H,87,100)(H4,77,78,79)/t46?,47-,48+,49-,50-,51-,52-,53-,54-,59-,60-/m0/s1 |
PubChem CID | 73345689 |
ChEMBL | CHEMBL2372521 |
IUPHAR | N/A |
BindingDB | 50030163 |
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 |
---|---|---|---|---|---|
98762 | Neuromedin-K receptor | P16177 | Tacr3 | Rattus norvegicus (Rat) | 452 |
98761 | Substance-K receptor | P16610 | Tacr2 | Rattus norvegicus (Rat) | 390 |
98763 | Substance-P receptor | P14600 | Tacr1 | Rattus norvegicus (Rat) | 407 |
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