7R9C

Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

Summary for 7R9C

• Entry DOI: 10.2210/pdb7r9c/pdb
• Descriptor: Bromodomain-containing protein 4, 1,2-ETHANEDIOL, N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine, ... (5 entities in total)
• Functional Keywords: brd4, gene regulation, gene regulation-inhibitor complex, gene regulation/inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 16023.84

Authors

Cui, H.,Shi, K.,Aihara, H.,Pomerantz, W.C.K. (deposition date: 2021-06-29, release date: 2022-01-19, Last modification date: 2023-10-18)

• Primary citation: Cui, H.,Divakaran, A.,Hoell, Z.J.,Ellingson, M.O.,Scholtz, C.R.,Zahid, H.,Johnson, J.A.,Griffith, E.C.,Gee, C.T.,Lee, A.L.,Khanal, S.,Shi, K.,Aihara, H.,Shah, V.H.,Lee, R.E.,Harki, D.A.,Pomerantz, W.C.K.; A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.; J.Med.Chem., 65:2342-2360, 2022; PubMed: 35007061; DOI: 10.1021/acs.jmedchem.1c01779

Experimental method

X-RAY DIFFRACTION (1.5 Å)