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Name | CHEMBL3982939 |
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Molecular formula | C60H93N19O16S2 |
IUPAC name | (2S)-2-[[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-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]pentanediamide |
Molecular weight | 1400.64 |
Hydrogen bond acceptor | 20 |
Hydrogen bond donor | 18 |
XlogP | -3.1 |
Synonyms | N/A |
Inchi Key | RKHYXBBBRBSHDU-IENTYHPUSA-N |
Inchi ID | InChI=1S/C60H93N19O16S2/c1-31(2)18-41(57(92)74-39(52(62)87)16-17-96-9)75-58(93)43(20-36-22-63-29-68-36)72-49(85)25-67-60(95)51(32(3)4)78-53(88)33(5)70-56(91)42(19-35-21-64-38-13-11-10-12-37(35)38)76-55(90)40(14-15-46(61)82)71-48(84)24-65-47(83)23-66-54(89)45(28-97-30-69-34(6)81)77-59(94)44(27-80)73-50(86)26-79(7)8/h10-13,21-22,29,31-33,39-45,51,64,80H,14-20,23-28,30H2,1-9H3,(H2,61,82)(H2,62,87)(H,63,68)(H,65,83)(H,66,89)(H,67,95)(H,69,81)(H,70,91)(H,71,84)(H,72,85)(H,73,86)(H,74,92)(H,75,93)(H,76,90)(H,77,94)(H,78,88)/t33-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1 |
PubChem CID | 134157363 |
ChEMBL | CHEMBL3982939 |
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 |
---|---|---|---|---|---|
551596 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
551597 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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