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Name | CHEMBL3314209 |
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Molecular formula | C60H81N17O11 |
IUPAC name | (2S)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide |
Molecular weight | 1216.42 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 16 |
XlogP | 1.3 |
Synonyms | BDBM50045517 |
Inchi Key | DZZYRRGVDUQOSP-UTXVBJHASA-N |
Inchi ID | InChI=1S/C60H81N17O11/c1-33(2)26-45(54(83)69-43(16-11-23-67-59(64)65-5)53(82)70-44(51(63)80)30-38-32-68-42-15-10-9-14-40(38)42)74-60(88)77-76-57(86)47(28-35-12-7-6-8-13-35)73-58(87)50(34(3)4)75-56(85)48(31-49(62)79)72-55(84)46(29-37-21-24-66-25-22-37)71-52(81)41(61)27-36-17-19-39(78)20-18-36/h6-10,12-15,17-22,24-25,32-34,41,43-48,50,68,78H,11,16,23,26-31,61H2,1-5H3,(H2,62,79)(H2,63,80)(H,69,83)(H,70,82)(H,71,81)(H,72,84)(H,73,87)(H,75,85)(H,76,86)(H3,64,65,67)(H2,74,77,88)/t41-,43+,44+,45+,46-,47+,48+,50+/m1/s1 |
PubChem CID | 118707478 |
ChEMBL | CHEMBL3314209 |
IUPHAR | N/A |
BindingDB | 50045517 |
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 |
---|---|---|---|---|---|
444601 | KiSS-1 receptor | Q969F8 | KISS1R | Homo sapiens (Human) | 398 |
444602 | KiSS-1 receptor | Q924U1 | Kiss1r | Rattus norvegicus (Rat) | 396 |
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