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Name | CHEMBL405087 |
---|---|
Molecular formula | C51H65N15O9S2 |
IUPAC name | (4S,7R,10S,13R,16R,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide |
Molecular weight | 1096.3 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 14 |
XlogP | -0.6 |
Synonyms | 1N-(1-carbamoyl-2-hydroxypropyl)-15-[3-amino(imino)methylaminopropyl]-6-(1-amino-2-phenylethylcarboxamido)-12-benzyl-9-(1H-5-imidazolylmethyl)-18-(1H-3-indolylmethyl)-7,10,13,16,19-pentaoxo-3,4-dithia-8,11,14,17,20-pentaazacycloicosane-1-carboxam BDBM50141023 |
Inchi Key | HGUGDVPBNFFDAR-NVKXZJFQSA-N |
Inchi ID | InChI=1S/C51H65N15O9S2/c1-28(67)42(43(53)68)66-50(75)41-26-77-76-25-40(64-44(69)34(52)19-29-11-4-2-5-12-29)49(74)63-39(22-32-24-56-27-59-32)48(73)61-37(20-30-13-6-3-7-14-30)46(71)60-36(17-10-18-57-51(54)55)45(70)62-38(47(72)65-41)21-31-23-58-35-16-9-8-15-33(31)35/h2-9,11-16,23-24,27-28,34,36-42,58,67H,10,17-22,25-26,52H2,1H3,(H2,53,68)(H,56,59)(H,60,71)(H,61,73)(H,62,70)(H,63,74)(H,64,69)(H,65,72)(H,66,75)(H4,54,55,57)/t28-,34-,36+,37-,38-,39-,40+,41-,42+/m1/s1 |
PubChem CID | 44285237 |
ChEMBL | CHEMBL405087 |
IUPHAR | N/A |
BindingDB | 50141023 |
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 |
---|---|---|---|---|---|
114541 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
114545 | Melanocortin receptor 4 | P56450 | Mc4r | Mus musculus (Mouse) | 332 |
114543 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
114542 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
114544 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
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