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Enter Data
| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Target | Collagenase 3 | ||
| Ligand | BDBM50418802 | ||
| Substrate/Competitor | n/a | ||
| Meas. Tech. | ChEMBL_754229 (CHEMBL1798873) | ||
| IC50 | 100±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: |
| ||
| BDBM50418802 | |||
| n/a | |||
| Name | BDBM50418802 | ||
| Synonyms: | CHEMBL1796298 | ||
| 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:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| | ||
| Structure | 
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