Table 2. IC50 Binding Affinity Data Set of Protein–Protein Interaction Inhibitorsa.
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
Bcl-xL/Bak | programmed cell death | 1bxl | 3.4 × 10–7 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
28 | HI0 | 24798804 | Bcl-xL | 3qkd | 3.0 × 10–09 |
29 | 0Q5 | 56973540 | Bcl-xL | 4ehr | 1.3 × 10–08 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
LEDGF/75-integrase | programmed cell death | 2b4j | 1.1 × 10–8 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
30 | 723 | 921795 | 75-integrase | 3lpt | 1.2 × 10–5 |
31 | 976 | 45281242 | 75-integrase | 3lpu | 1.4 × 10–6 |
32 | TQ2 | 44199170 | 75-integrase | 4e1m | 2.2 × 10–7 |
33 | TQX | 44198672 | 75-integrase | 4e1n | 1.9 × 10–8 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
MDM2/p53 | transcription regulation | 1ycr | 6 × 10–7 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
34 | IMY | 49867154 | MDM2 | 1ttv | 1.6 × 10–7 |
35 | YIN | 5594130 | MDM2 | 3jzk | 1.2 × 10–6 |
36 | 0R2 | 56591324 | MDM2 | 4ere | 4.2 × 10–9 |
37 | 0R3 | 56965957 | MDM2 | 4erf | 1.1 × 10–9 |
38 | BLF | 56951871 | MDM2 | 4dij | 3.0 × 10–8 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
TNF/TNF receptor | inflammation | n/d | n/d |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
39 | 703 | 4470566 | TNF receptor | 1ft4 | 2.7 × 10–7 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
bromodomain/histone | inflammation | n/d | n/d |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
40 | P9M | 53054259 | BRD2 | 4a9m | 5.0 × 10–7 |
41 | A9N | 72200779 | BRD2 | 4a9n | 1.5 × 10–6 |
42 | JQ1 | 46907787 | BRD2 | 3oni | 1.3 × 10–7b |
43 | JQ1 | 46907787 | BRDT | 4flp | 1.9 × 10–7b |
44 | JQ1 | 46907787 | BRD4 | 3mxf | 4.9 × 10–8b |
45 | EAM | 46943432 | BRD4 | 3p5o | 5.1 × 10–8b |
46 | I-BET151 | 52912189 | BRD4 | 3zyu | 1.0 × 10–7b |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
integrin α-L/ICAM1 (CD-54) | host–virus interaction | 1nw9 | 2.0 × 10–8 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | IC50 (modulator) (M) | |
---|---|---|---|---|---|
47 | LA1 | 5326914 | integrin α-L | 1xuo | 6.9 × 10–8 |
48 | 2O7 | 16040268 | integrin α-L | 2o7n | 1.5 × 10–8 |
49 | BQM | 11712628 | integrin α-L | 3bqm | 1.7 × 10–9 |
50 | E2M | 24875322 | integrin α-L | 3e2m | 0.4 × 10–10 |
51 | BJZ | 11699447 | integrin α-L | 3m6f | 2.5 × 10–9 |
Original references for the IC50 data were retrieved from the relevant PDB entries in the Protein Data Bank (www.pdb.org).
Kd data, retrieved from the Protein Data Bank (www.pdb.org).