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 |