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Name | CHEMBL223390 |
---|---|
Molecular formula | C42H54N10O7 |
IUPAC name | N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzamide |
Molecular weight | 810.957 |
Hydrogen bond acceptor | 8 |
Hydrogen bond donor | 9 |
XlogP | 2.2 |
Synonyms | SCHEMBL5129758 (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-[(4-methoxyphenyl)formamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide BDBM50216066 |
Inchi Key | FMBLTLNNNFAUOR-BBACVFHCSA-N |
Inchi ID | InChI=1S/C42H54N10O7/c1-25(2)20-34(49-36(53)24-48-39(56)35(21-26-10-5-4-6-11-26)52-38(55)27-15-17-29(59-3)18-16-27)41(58)50-32(14-9-19-46-42(44)45)40(57)51-33(37(43)54)22-28-23-47-31-13-8-7-12-30(28)31/h4-8,10-13,15-18,23,25,32-35,47H,9,14,19-22,24H2,1-3H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,57)(H,52,55)(H4,44,45,46)/t32-,33-,34-,35-/m0/s1 |
PubChem CID | 16736193 |
ChEMBL | CHEMBL223390 |
IUPHAR | N/A |
BindingDB | 50216066 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
81779 | KiSS-1 receptor | Q969F8 | KISS1R | Homo sapiens (Human) | 398 |
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