Table 1. K_i and K_d 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)	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

^aOriginal references for the affinity data are provided in the Supporting Information (Table S1).