Table 1. Ki and Kd 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) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
1 | N3B | 4369509 | Bcl-xL | 1ysi | 1.2 × 10–7 |
2 | ABT-737 | 11228183 | Bcl-xL | 2yxj | 5.0 × 10–10 |
3 | 4FC | 2782689 | Bcl-xL | 1ysg | 3.0 × 10–5 |
4 | TN1 | 68258 | Bcl-xL | 1ysg | 4.3 × 10–3 |
5 | LIU | 15991562 | Bcl-2 | 2o22 | 6.7 × 10–8 |
6 | W1191542 | 44182311 | Bcl-xL | 3inq | 1.1 × 10–8 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
MDM2/p53 | transcription regulation | 1ycr | 6.0 × 10–7 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
7 | HDM2 | 656933 | MDM2 | 1t4e | 8.0 × 10–8 |
8 | WK23 | 44825260 | MDM2 | 3lbk | 9.2 × 10–7 |
9 | MI-63 | 72200152 | MDM2 | 3lbl | 3.6 × 10–8 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
XIAP-BIR3/CASPASE-9 | programmed cell death | 1nw9 | 2.0 × 10–8 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
10 | 998 | 4369343 | XIAP-BIR3 | 1tfq | 1.2 × 10–8 |
11 | 997 | 5388929 | XIAP-BIR3 | 1tft | 5.0 × 10–9 |
12 | 9JZ | 72199974 | XIAP-BIR3 | 3hl5 | 3.4 × 10–5 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
XIAP-BIR3/SMAC | programmed cell death | 1g73 | 4.2 × 10–7 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
13 | BI6 | 72199334 | XIAP-BIR3 | 2jk7 | 6.7 × 10–8 |
14 | AoxSPW | 24916924 | XIAP-BIR3 | 2opy | 3.0 × 10–5 |
15 | Smac005 | 25011737 | XIAP-BIR3 | 3clx | 1.2 × 10–7 |
16 | Smac005 | 25011737 | XIAP-BIR3 | 3cm7 | 1.2 × 10–7 |
17 | Smac010 | 25011738 | XIAP-BIR3 | 3cm2 | 4.2 × 10–7 |
18 | Smac037 | 25058143 | XIAP-BIR3 | 3eyl | 2.2 × 10–7 |
19 | CZ3 | 72199333 | XIAP-BIR3 | 3g76 | 2.3 × 10–7 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
ZipA/FtsZ | cell cycle regulation/cellular structure | 1f47 | 2.0 × 10–5 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
20 | WAI | 656967 | ZipA | 1y2f | 1.2 × 10–5 |
21 | CL3 | 5287936 | ZipA | 1y2g | 8.3 × 10–5 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
HPV-E2/E1 | viral infection | 1tue | n/d |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
22 | BILH 434 | 5287508 | HPV-E2 | 1r6n | 4.0 × 10–8 |
interaction | biological role | PDB (complex) | Kd (complex) (M) | ||
---|---|---|---|---|---|
IL-2/IL-2R | immune system regulation | 1z92 | 1.0 × 10–8 |
modulator (common name) | PubChem compound identifier (CID) | binding partner | PDB (complex) | Ki∥Kd (modulator) (M) | |
---|---|---|---|---|---|
23 | FRG | 5288250 | IL-2 | 1m48 | 2.2 × 10–5 |
24 | FRB | 23586028 | IL-2 | 1pw6 | 7.0 × 10–6 |
25 | SP-1985 | 5287951 | IL-2 | 1m49 | 7.5 × 10–6 |
26 | FRH | 5288251 | IL-2 | 1py2 | 1.0 × 10–7 |
27 | SP-4160 | 656989 | IL-2 | 1qvn | 1.4 × 10–6 |
Original references for the affinity data are provided in the Supporting Information (Table S1).