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Enter Data
| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Collagenase 3 | ||
| Ligand | BDBM50026696 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_798828 (CHEMBL1943704) | ||
| IC50 | 50±n/a nM | ||
| Citation |  De Savi, C; Morley, AD; Nash, I; Karoutchi, G; Page, K; Ting, A; Gerhardt, S Lead optimisation of selective non-zinc binding inhibitors of MMP13. Part 2. Bioorg Med Chem Lett22:271-7 (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: |
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| BDBM50026696 | |||
| n/a | |||
| Name | BDBM50026696 | ||
| Synonyms: | CHEMBL1940288 | ||
| Type | Small organic molecule | ||
| Emp. Form. | C31H32N2O5 | ||
| Mol. Mass. | 512.5962 | ||
| SMILES | COc1cc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)cc(OC)c1 |r,wU:22.23,(16.94,-8.85,;18.28,-8.09,;19.61,-8.87,;20.95,-8.1,;22.28,-8.88,;23.62,-8.11,;24.95,-8.89,;26.29,-8.12,;26.3,-6.58,;27.63,-8.9,;28.97,-8.13,;30.29,-8.91,;30.28,-10.45,;31.61,-11.23,;32.95,-10.46,;32.96,-8.92,;34.3,-8.16,;35.62,-8.95,;35.62,-10.48,;34.29,-11.24,;36.96,-8.18,;38.3,-7.43,;39.61,-6.64,;39.59,-8.16,;39.59,-5.11,;40.9,-4.34,;43.02,-4.76,;43.06,-6.94,;40.93,-7.38,;42.22,-6.6,;42.21,-5.1,;28.95,-11.22,;27.62,-10.45,;22.28,-10.42,;20.95,-11.19,;20.95,-12.74,;22.29,-13.51,;19.6,-10.41,)| | ||
| Structure | 
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