Table 1.

The molecule name (MolName), CAS, molecule weight (MW, g/mol), calculated binding energies (ΔG_ADV, kcal/mol), and BLI binding kinetics (K_D, k_on, k_dis, and R²) of compounds selected from primary in vitro binding screen.

No.	Mol. name	CAS	MW	ΔGADV	KD (μmol/L)	kon (L/(mol·s))	kdis (1/s)	Full R2
1	Pazopanib	444731-52-6	437.5	−9.2	N.D.a	N.D.	N.D.	N.D.
11	Verbascoside	61276-17-3	624.6	−8.3	0.84 ± 0.85	108	9.05×10−5	98%
19	Zafirlukast	107753-78-6	575.7	−9.5	>1000	8.43	4.99	87%
21	Paliperidone	144598-75-4	426.5	−8.6	N.D.	N.D.	N.D.	N.D.
25	Pictilisib	957054-30-7	513.6	−8.7	N.D.	N.D.	N.D.	N.D.
27	steviolbioside	41093-60-1	642.7	−9.4	N.D.	N.D.	N.D.	N.D.
34	COH29	1190932-38-7	420.4	−8.5	>1000	8.10	0.189	87%
35	Oleanonic Acid	17990-42-0	454.7	−9.6	171.00 ± 35.90	98.4	1.68×10−2	84%
36	Forsythoside A	79916-77-1	624.6	−8.7	1.16 ± 0.44	137	1.59×10−4	99%
37	Corilagin	23094-69-1	634.5	−8.9	0.54 ± 0.01	496	2.68×10−4	97%
38	Ligustroflavone	260413-62-5	724.7	−10.1	N.D.	N.D.	N.D.	N.D.
40	Ledipasviracetone	1441674-54-9	947.1	−9.5	N.D.	N.D.	N.D.	N.D.
44	Narirutin	14259-46-2	580.5	−9.0	N.D.	N.D.	N.D.	N.D.
45	MK-3903	1219737-12-8	454.9	−8.9	220.00 ± 19.40	302	6.65×10−2	96%
47	T-5224	530141-72-1	517.5	−8.6	38.70 ± 1.63	200	7.74×10−3	98%
50	AMG-900	945595-80-2	503.6	−9.1	N.D.	N.D.	N.D.	N.D.

^aN.D. = not detected.