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Table 1 List of best compounds and their respective binding energies, surrounding residues, number of H-bonds, and number of amino acid interactions

From: Discovery of novel L-type voltage-gated calcium channel blockers and application for the prevention of inflammation and angiogenesis

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