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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