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Name | Alytesin |
---|---|
Molecular formula | C68H106N22O17S |
IUPAC name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]pentanediamide |
Molecular weight | 1535.79 |
Hydrogen bond acceptor | 20 |
Hydrogen bond donor | 21 |
XlogP | -3.2 |
Synonyms | J-018236 AKOS024456835 CAS_31078-12-3 31078-12-3 Pgly-arg-leu-gly-thr-gln-trp-ala-val-gly-his-leu-met-NH2 [ Show all ] |
Inchi Key | ISGGITPLKHZHOL-TXYKKBLVSA-N |
Inchi ID | InChI=1S/C68H106N22O17S/c1-33(2)23-46(86-61(101)43(15-12-21-74-68(71)72)82-52(94)29-76-59(99)44-17-19-51(93)81-44)60(100)77-31-54(96)89-56(37(8)91)67(107)85-45(16-18-50(69)92)62(102)88-48(25-38-27-75-41-14-11-10-13-40(38)41)63(103)80-36(7)58(98)90-55(35(5)6)66(106)78-30-53(95)83-49(26-39-28-73-32-79-39)65(105)87-47(24-34(3)4)64(104)84-42(57(70)97)20-22-108-9/h10-11,13-14,27-28,32-37,42-49,55-56,75,91H,12,15-26,29-31H2,1-9H3,(H2,69,92)(H2,70,97)(H,73,79)(H,76,99)(H,77,100)(H,78,106)(H,80,103)(H,81,93)(H,82,94)(H,83,95)(H,84,104)(H,85,107)(H,86,101)(H,87,105)(H,88,102)(H,89,96)(H,90,98)(H4,71,72,74)/t36-,37+,42-,43-,44-,45-,46-,47-,48-,49-,55-,56-/m0/s1 |
PubChem CID | 25078137 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 85497 |
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 |
---|---|---|---|---|---|
140657 | Bombesin receptor subtype-3 | P32247 | BRS3 | Homo sapiens (Human) | 399 |
140655 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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