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Name | CHEMBL415200 |
---|---|
Molecular formula | C50H63N13O9S2 |
IUPAC name | (4S,7R,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-11-(3-aminopropyl)-13-benzyl-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 | 1054.26 |
Hydrogen bond acceptor | 14 |
Hydrogen bond donor | 12 |
XlogP | -0.2 |
Synonyms | 1N-(1-carbamoyl-2-hydroxypropyl)-6-(1-amino-2-phenylethylcarboxamido)-14-(3-aminopropyl)-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-carboxamide BDBM50141030 |
Inchi Key | DWRYDXIVRLJQFS-KWGBNJDESA-N |
Inchi ID | InChI=1S/C50H63N13O9S2/c1-29(64)43(44(53)66)62-49(71)41-27-74-73-26-40(60-45(67)35(52)19-30-11-4-2-5-12-30)48(70)58-38(22-33-24-54-28-56-33)47(69)59-39(20-31-13-6-3-7-14-31)50(72)63(18-10-17-51)25-42(65)57-37(46(68)61-41)21-32-23-55-36-16-9-8-15-34(32)36/h2-9,11-16,23-24,28-29,35,37-41,43,55,64H,10,17-22,25-27,51-52H2,1H3,(H2,53,66)(H,54,56)(H,57,65)(H,58,70)(H,59,69)(H,60,67)(H,61,68)(H,62,71)/t29-,35-,37-,38+,39+,40+,41-,43+/m1/s1 |
PubChem CID | 44285388 |
ChEMBL | CHEMBL415200 |
IUPHAR | N/A |
BindingDB | 50141030 |
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 |
---|---|---|---|---|---|
70834 | Melanocortin receptor 3 | P32244 | Mc3r | Rattus norvegicus (Rat) | 323 |
70830 | Melanocortin receptor 4 | P56450 | Mc4r | Mus musculus (Mouse) | 332 |
70831 | Melanocortin receptor 5 | P41149 | Mc5r | Mus musculus (Mouse) | 325 |
70832 | Melanocyte-stimulating hormone receptor | Q01726 | MC1R | Homo sapiens (Human) | 317 |
70833 | Melanocyte-stimulating hormone receptor | Q01727 | Mc1r | Mus musculus (Mouse) | 315 |
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