Table 3.

Hydrogen bond interactions of compounds 4 m with CDK12

Compound	Ligand	Receptor	Interaction	Distance	E (kcal/mol)	S (kcal/mol)
4 m	N 27	O MET 816 (A)	H-donor	2.79	− 3.7	− 6.61
	N 35	SG CYS 1039 (A)	H-donor	3.6	− 0.9
	N 12	NZ LYS 756 (A)	H-acceptor	2.96	− 3.8
	O 34	NE2 HIS 1040 (A)	H-acceptor	2.85	− 4.5
	N 45	N MET 816 (A)	H-acceptor	3.46	− 1.4
	6-ring	CG1 VAL 741 (A)	pi-H	3.73	− 0.3
UUB	C19 12	O ASP 817 (A)	H-donor	3.11	− 0.3	− 8.26
	C22 15	OD1 ASP 819 (A)	H-donor	3.72	− 0.3
	N7 32	OD1 ASP 877 (A)	H-donor	3.1	− 0.5
	N13 29	N MET 816 (A)	H-acceptor	3	− 1
	6-ring	CG1 VAL 741 (A)	pi-H	3.84	− 0.3
	6-ring	CD1 LEU 866 (A)	pi-H	3.63	− 0.4