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Name | CHEMBL3085811 |
---|---|
Molecular formula | C52H75N15O13 |
IUPAC name | (2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-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-hydroxy-1-oxopropan-2-yl]butanediamide |
Molecular weight | 1118.26 |
Hydrogen bond acceptor | 15 |
Hydrogen bond donor | 17 |
XlogP | -2.0 |
Synonyms | BDBM50442974 |
Inchi Key | QSIHBCOELYBZFI-VHDTVBMRSA-N |
Inchi ID | InChI=1S/C52H75N15O13/c1-28(2)22-37(46(75)59-35(16-11-21-58-51(56)57-4)45(74)60-36(43(55)72)24-30-12-7-5-8-13-30)64-52(80)67-66-49(78)38(25-31-14-9-6-10-15-31)61-48(77)40(27-68)63-47(76)39(26-41(54)71)62-50(79)42(29(3)69)65-44(73)34(53)23-32-17-19-33(70)20-18-32/h5-10,12-15,17-20,28-29,34-40,42,68-70H,11,16,21-27,53H2,1-4H3,(H2,54,71)(H2,55,72)(H,59,75)(H,60,74)(H,61,77)(H,62,79)(H,63,76)(H,65,73)(H,66,78)(H3,56,57,58)(H2,64,67,80)/t29-,34-,35+,36+,37+,38+,39+,40+,42+/m1/s1 |
PubChem CID | 72712871 |
ChEMBL | CHEMBL3085811 |
IUPHAR | N/A |
BindingDB | 50442974 |
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 |
---|---|---|---|---|---|
285672 | KiSS-1 receptor | Q924U1 | Kiss1r | Rattus norvegicus (Rat) | 396 |
285673 | KiSS-1 receptor | Q969F8 | KISS1R | Homo sapiens (Human) | 398 |
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