Table 1.

List of best compounds and their respective binding energies, surrounding residues, number of H-bonds, and number of amino acid interactions

ZINC ID	SMILES	Binding energies (ΔG kcal/mol)	Surrounding residues	No. of H-bonds	No. of amino acid interactions
Zinc67664832	CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)C)COCC[N-][NH2+][NH-]	− 8.5	ASN-278, ASN-175, THR-52, SER-78, ILE-51	07	05
Zinc20267861	CCOC(=O)C1=C(NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)C)COCCNC(=O)CCl	− 8.1	THR-52, ASN-175, ASN-278	06	03
Zinc18204217	c1cc(c(cc1Cl)Cl)[C@H](/C(=N\NC(=O)c2ccncc2)/c3c(nc4cc(ccc4n3)Cl)[O-])O	− 7.5	THR-52, THR-149, ASN-175, ASN-278	06	03
Zinc38735350	CCOC(=O)C1=C(NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)COCC[NH3+])COCC[NH3+]	− 7.2	THR-52, MET-53, GLY-150, ASN-175, PHE-247, GLY-344	07	06
Zinc33254827	Cc1cc2c(cc1C)n(c(=O)c(n2)C)CC(=O)NCc3ccc(cc3OC)OC	− 7.0	THR-52, MET-53, SER-78, ASN-83, GLY-150, ASN175, ASN-278, ALN-342, ASN-374,	12	08
Amlodipine (Query)	CCOC(=O)C1=C(NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C)COCC[NH3+]	− 6.4	SER-78, ILE-51, ASN-175, ASN-374	04	04