Bioactive Compound Details
| BioID | bio2361 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL414345 |
| Molecular Formula | C55H74N14O17S3 |
| Molecular Weight | 1299.48 |
| Molecular Weight (Monoisotopic) | 1298.4518 |
| Type | Protein |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | Cholecystokinin-9 |
| Smiles | CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
| Inchi | InChI=1S/C55H74N14O17S3/c1-87-21-18-37(64-51(79)40(24-31-14-16-33(17-15-31)86-89(83,84)85)68-54(82)42(26-45(71)72)67-48(76)35(56)12-8-20-60-55(58)59)49(77)62-29-44(70)63-41(25-32-28-61-36-13-7-6-11-34(32)36)52(80)65-38(19-22-88-2)50(78)69-43(27-46(73)74)53(81)66-39(47(57)75)23-30-9-4-3-5-10-30/h3-7,9-11,13-17,28,35,37-43,61H,8,12,18-27,29,56H2,1-2H3,(H2,57,75)(H,62,77)(H,63,70)(H,64,79)(H,65,80)(H,66,81)(H,67,76)(H,68,82)(H,69,78)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1 |
| Inchi Key | AOVFOMQIRNOPOR-LVHVEONVSA-N |
| Molecular Species | None |
| Targets | 1.0 |
| Bioactivities | 2.0 |
| Np Likeness Score | None |
| Records Key | ['(Thr,Nle)-CCK-9'] |
| Records Name | ['Cholecystokinin-9'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
