Table 2. IC50 Binding Affinity Data Set of Protein–Protein Interaction Inhibitors^a.

	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

^aOriginal references for the IC50 data were retrieved from the relevant PDB entries in the Protein Data Bank (www.pdb.org).

^bK_d data, retrieved from the Protein Data Bank (www.pdb.org).