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Name | DPhe6,12,Leu14-Bn |
---|---|
Molecular formula | C80H117N21O17 |
IUPAC name | (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-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]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanediamide |
Molecular weight | 1644.95 |
Hydrogen bond acceptor | 18 |
Hydrogen bond donor | 20 |
XlogP | 0.8 |
Synonyms | BDBM85489 |
Inchi Key | MMNQVXYXEKGDDW-RDKCKCDCSA-N |
Inchi ID | InChI=1S/C80H117N21O17/c1-42(2)33-56(68(83)107)97-76(115)58(35-44(5)6)99-78(117)60(37-48-21-14-11-15-22-48)93-66(106)41-89-79(118)67(45(7)8)101-69(108)46(9)90-75(114)61(38-49-39-87-51-24-17-16-23-50(49)51)100-74(113)55(27-30-63(82)103)96-77(116)59(36-47-19-12-10-13-20-47)92-65(105)40-88-70(109)57(34-43(3)4)98-71(110)52(25-18-32-86-80(84)85)94-73(112)54(26-29-62(81)102)95-72(111)53-28-31-64(104)91-53/h10-17,19-24,39,42-46,52-61,67,87H,18,25-38,40-41H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,107)(H,88,109)(H,89,118)(H,90,114)(H,91,104)(H,92,105)(H,93,106)(H,94,112)(H,95,111)(H,96,116)(H,97,115)(H,98,110)(H,99,117)(H,100,113)(H,101,108)(H4,84,85,86)/t46-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,67-/m0/s1 |
PubChem CID | 91898968 |
ChEMBL | N/A |
IUPHAR | N/A |
BindingDB | 85489 |
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 |
---|---|---|---|---|---|
209149 | Bombesin receptor subtype-3 | P32247 | BRS3 | Homo sapiens (Human) | 399 |
209151 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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