Reaction Details | |||
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Target | C-C motif chemokine 2 | ||
Ligand | BDBM50331728 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_983383 (CHEMBL2428937) | ||
Kd | 0.230000±n/a nM | ||
Citation | Vilums, M; Zweemer, AJ; Yu, Z; de Vries, H; Hillger, JM; Wapenaar, H; Bollen, IA; Barmare, F; Gross, R; Clemens, J; Krenitsky, P; Brussee, J; Stamos, D; Saunders, J; Heitman, LH; Ijzerman, AP Structure-kinetic relationships--an overlooked parameter in hit-to-lead optimization: a case of cyclopentylamines as chemokine receptor 2 antagonists. J Med Chem56:7706-14 (2013) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
C-C motif chemokine 2 | |||
Name: | C-C motif chemokine 2 | ||
Synonyms: | CCL2 | CCL2_HUMAN | HC11 | MCAF | MCP-1 | MCP1 | Monocyte chemoattractant protein 1 | Monocyte chemotactic and activating factor | Monocyte chemotactic protein 1 | Monocyte secretory protein JE | SCYA2 | Small-inducible cytokine A2 | ||
Type: | PROTEIN | ||
Mol. Mass.: | 11032.44 | ||
Organism: | Homo sapiens (Human) | ||
Description: | ChEMBL_1363188 | ||
Residue: | 99 | ||
Sequence: |
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BDBM50331728 | |||
n/a | |||
Name | BDBM50331728 | ||
Synonyms: | CHEMBL1289316 | N-(2-((3S,4S)-1-(cis-4-(benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide | ||
Type | Small organic molecule | ||
Emp. Form. | C29H34F3N3O6 | ||
Mol. Mass. | 577.592 | ||
SMILES | CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)[C@H]1CC[C@](O)(CC1)c1ccc2OCOc2c1 |r,wU:25.26,3.2,wD:7.8,28.30,(30.12,-51.02,;28.87,-50.12,;29.03,-48.59,;27.78,-47.69,;26.31,-48.17,;25.41,-46.92,;26.31,-45.68,;27.77,-46.15,;29.1,-45.38,;30.43,-46.15,;30.43,-47.69,;31.77,-45.38,;33.1,-46.15,;34.43,-45.38,;34.43,-43.84,;35.77,-46.15,;37.1,-45.38,;38.43,-46.15,;38.44,-47.7,;37.1,-48.47,;35.77,-47.7,;37.1,-50.01,;35.77,-50.78,;38.43,-50.78,;37.08,-51.54,;23.87,-46.93,;23.1,-48.26,;21.55,-48.26,;20.78,-46.92,;20.38,-45.43,;21.56,-45.59,;23.09,-45.59,;19.25,-46.92,;18.48,-48.25,;16.95,-48.25,;16.17,-46.91,;14.67,-46.59,;14.51,-45.06,;15.92,-44.44,;16.94,-45.58,;18.48,-45.58,)| | ||
Structure |