Search and Browse
Download
Enter Data
| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Collagenase 3 | ||
| Ligand | BDBM50418806 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_754229 (CHEMBL1798873) | ||
| IC50 | 398.11±n/a nM | ||
| Citation |  De Savi, C; Morley, AD; Ting, A; Nash, I; Karabelas, K; Wood, CM; James, M; Norris, SJ; Karoutchi, G; Rankine, N; Hamlin, G; Macfaul, PA; Ryan, D; Baker, SV; Hargreaves, D; Gerhardt, S Selective non zinc binding inhibitors of MMP13. Bioorg Med Chem Lett21:4215-9 (2011) [PubMed] Article | ||
| More Info.: | Get all data from this article, Assay Method | ||
| Collagenase 3 | |||
| Name: | Collagenase 3 | ||
| Synonyms: | MMP-13 | MMP13 | MMP13_HUMAN | Matrix metalloproteinase-13 | Matrix metalloproteinase-13 (MMP-13) | Matrix metalloproteinase-13 (MMP13) | ||
| Type: | Enzyme | ||
| Mol. Mass.: | 53808.06 | ||
| Organism: | Homo sapiens (Human) | ||
| Description: | P45452 | ||
| Residue: | 471 | ||
| Sequence: |
| ||
| BDBM50418806 | |||
| n/a | |||
| Name | BDBM50418806 | ||
| Synonyms: | CHEMBL1796299 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C27H26N4O3 | ||
| Mol. Mass. | 454.5203 | ||
| SMILES | O[C@@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.10,wD:1.0,(17.03,-2.51,;16.27,-3.86,;17.81,-3.85,;18.58,-5.18,;17.81,-6.52,;16.27,-6.52,;15.5,-5.19,;16.82,-4.4,;17.22,-5.89,;15.5,-2.52,;14.73,-1.19,;13.96,.14,;12.41,.14,;11.64,1.48,;12.42,2.81,;11.65,4.14,;10.11,4.14,;9.34,2.81,;7.8,2.82,;7.03,4.14,;7.79,5.47,;9.34,5.47,;5.49,4.13,;4.72,5.47,;4.73,2.8,;3.18,2.79,;2.41,4.13,;3.18,5.46,;2.41,6.79,;.87,6.79,;.1,5.44,;.88,4.11,;13.95,2.81,;14.73,1.49,)| | ||
| Structure | 
| ||