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. 2015 Jul 23;9:3837–3851. doi: 10.2147/DDDT.S85357

Table 1.

General information of the HER family protein kinase crystal complexes with small molecules abstracted from the PDB

PDB IDa Ligands Potency [IC50, μM]b ALogPc LipEd Resolution [Å] Ref
EGFR
 4LQM DJK 0.0011 3.9398 2.273874 2.50 24
 4LRM DJK 0.00442 3.9398 2.120559 3.53 24
 4LL0 DJK 0.028 3.9398 1.917062 4.00 25
 4LI5 1WY 0.1575 4.2063 1.617269 2.64 26
 4JQ7 KJQ 0.393 5.4756 1.169846 2.73 27
 4JQ8 KJ8 0.008 4.8503 1.669363 2.83 27
 4JR3 KJR 0.218 4.596 1.449422 2.70 27
 4JRV KJV 0.029 5.1715 1.457527 2.80 27
 3W32 W32 0.075 4.9593 1.436682 1.80 28
 3W33 W19 0.036 4.5139 1.649061 1.70 28
 3W2O 03P 8.4 5.3616 0.94668 2.35 29
 3W2P W2P 8.1 5.7835 0.880352 2.05 29
 3W2Q HKI 0.066 4.7747 1.503855 2.20 29
 3W2R W2R 0.019 6.0394 1.278479 2.05 29
 4I22 IRE 2.05997 5.219 1.089507 1.71 30
 4I23 1C9 0.00812 4.9518 1.633839 2.80 30
 4I24 1C9 0.042 4.9518 1.489711 1.80 30
 4HJO AQ4 0.077 4.3126 1.649471 2.75 31
 4G5J 0WM 0.0005 3.8134 2.439039 2.80 32
 4G5P 0WM 0.009 3.8134 2.109865 3.17 32
 3UG2 IRE 2.05997 5.219 1.089507 2.50 33
 3POZ 03P 0.023 5.3616 1.424626 1.50 34
 3LZB ITI 0.063 5.8306 1.234977 2.70 35
 3IKA 0UN 0.00377 4.7032 1.791048 2.90 36
 2RGP HYZ 0.03 3.814 1.972438 2.00 37
 3BEL POX 0.014 2.9785 2.636855 2.30 38
 2JIU AEE 0.0276 4.8956 1.544058 3.05 11
 2JIV HKI 0.066 4.7747 1.503855 3.50 11
 2ITO IRE 0.1236 5.219 1.323622 3.25 39
 2ITP AEE 0.0113 4.8956 1.623278 2.74 39
 2ITT AEE 0.0017 4.8956 1.791313 2.73 39
 2ITY IRE 0.0535 5.219 1.393303 3.42 39
 2ITZ IRE 0.0026 5.219 1.644956 2.80 39
 2J6M AEE 0.0109 4.8956 1.626476 3.10 39
 2J5E DJK 0.00442 3.9398 2.120559 3.10 40
 2J5F DJK 0.00442 3.9398 2.120559 3.00 40
 1XKK FMM 0.003 5.954 1.431454 2.40 41
 1M17 AQ4 0.077 4.3126 1.649471 2.60 42
HER2
 3RCD 03P 0.017 5.3616 1.449111 3.21 43
HER3
 4OTW DB8 –e 4.8209 –e 2.51 44
 2R4B GW7 0.066 6.5925 1.089186 2.40 45
HER4
 3BBT FMM 1.4 5.954 0.983183 2.80 46

Notes:

a

All the HER protein kinase crystal complexes were collected from the PDB (up to 05/28/2014);

b

The inhibitory activities of these compounds were directly derived from the corresponding references, or their geometric means calculated by all potency values within the same order of magnitude in the ChEMBL database.

c

Calculated by CANVAS of the Schrodinger suite.

d

LipE = p(IC50)/ALogP.

e

No data.

Abbreviations: EGFR, epidermal growth factor receptor; PDB, Protein Data Bank; LipE, lipophilic efficiency.