PDBsum entry 5fdp

Transferase

PDB id: 5fdp

Contents

Protein chain

285 a.a.

Ligands

5WR

PEG

EDO ×5

Waters ×271

References listed in PDB file

Key reference

• Title: Structure-Based design of tetrahydroisoquinoline-7-Carboxamides as selective discoidin domain receptor 1 (ddr1) inhibitors.
• Authors: Z.Wang, H.Bian, S.G.Bartual, W.Du, J.Luo, H.Zhao, S.Zhang, C.Mo, Y.Zhou, Y.Xu, Z.Tu, X.Ren, X.Lu, R.A.Brekken, L.Yao, A.N.Bullock, J.Su, K.Ding.
• Ref.: J Med Chem, 2016, 59, 5911-5916. [DOI no: 10.1021/acs.jmedchem.6b00140]
• PubMed id: 27219676

Abstract

The structure-based design of 1, 2, 3, 4-tetrahydroisoquinoline derivatives as selective DDR1 inhibitors is reported. One of the representative compounds, 6j, binds to DDR1 with a Kd value of 4.7 nM and suppresses its kinase activity with an IC50 value of 9.4 nM, but it is significantly less potent for a panel of 400 nonmutated kinases. 6j also demonstrated reasonable pharmacokinetic properties and a promising oral therapeutic effect in a bleomycin-induced mouse pulmonary fibrosis model.