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Name | CHEMBL402699 |
---|---|
Molecular formula | C52H76N12O16 |
IUPAC name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid |
Molecular weight | 1125.25 |
Hydrogen bond acceptor | 17 |
Hydrogen bond donor | 15 |
XlogP | -4.1 |
Synonyms | BDBM50062169 YVPTNVGSAAF |
Inchi Key | ADMNTXLMQOPPLS-GYKWQRMCSA-N |
Inchi ID | InChI=1S/C52H76N12O16/c1-25(2)40(49(76)55-23-39(69)58-36(24-65)47(74)57-27(5)43(70)56-28(6)44(71)60-35(52(79)80)21-30-12-9-8-10-13-30)61-46(73)34(22-38(54)68)59-50(77)42(29(7)66)63-48(75)37-14-11-19-64(37)51(78)41(26(3)4)62-45(72)33(53)20-31-15-17-32(67)18-16-31/h8-10,12-13,15-18,25-29,33-37,40-42,65-67H,11,14,19-24,53H2,1-7H3,(H2,54,68)(H,55,76)(H,56,70)(H,57,74)(H,58,69)(H,59,77)(H,60,71)(H,61,73)(H,62,72)(H,63,75)(H,79,80)/t27-,28-,29+,33-,34-,35-,36-,37-,40-,41-,42-/m0/s1 |
PubChem CID | 44274039 |
ChEMBL | CHEMBL402699 |
IUPHAR | N/A |
BindingDB | 50062169 |
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 |
---|---|---|---|---|---|
2416 | Calcitonin gene-related peptide type 1 receptor | Q16602 | CALCRL | Homo sapiens (Human) | 461 |
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