| S. no. |
ZINC ID of the screened molecules | IUPAC Convention of the ligand |
Energy score Kcal/Mol | Hydrogen bond | Hydrophobic |
Molecular weight (g/mol) | Log P value |
Interaction of ligand with active site residues |
| 1 | ZINC01690699 | 1-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide | −13 | 4 | 12 | 548.59336 | 6 |
| 2 | ZINC29590263 | 8-chloro-7-[(2R,3R,4R,5S)-3-hydroxy-5-methoxy-6, 6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | −11.5 | 7 | 8 | 696.12014 | 6.1 |
| 3 | ZINC29590259 | 8-chloro-7-[(2R,3R,4S,5S)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | −11.5 | 6 | 8 | 696.12014 | 6.1 |
| 4 | ZINC04783229 | 1-N,4-N-bis(3-phenylphenyl)piperazine-1,4-dicarboxamide | −11.5 | 1 | 11 | 476.56892 | 5 |
| 5 | ZINC29590257 | 8-chloro-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | −11.4 | 7 | 8 | 696.12014 | 6.1 |
| 6 | ZINC29590262 | 8-chloro-7-[(2R,3R,4R,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-2-olate | −11.3 | 6 | 8 | 696.12014 | 6.1 |
| 7 | ZINC01568793 | 2-[4-[4-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylphenyl]-2-methylphenyl]-2 azaspiro[4.4]nonane-1,3-dione | −11.1 | 4 | 6 | 484.58608 | 4.7 |
| 8 | ZINC01736227 | (2S)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole | −11.1 | 2 | 6 | 392.4492 | 6.7 |
| 9 | ZINC13152284 | (2R)-5-phenyl-2-[(2S)-5-phenyl-2,3-dihydro-1,3-benzoxazol-2-yl]-2,3-dihydro-1,3-benzoxazole | −11 | 3 | 3 | 392.4492 | 6.7 |
| 10 | ZINC18055497 | — | −11 | 3 | 3 | 479.67574 | 4.7 |
| 11 | CID_99478 (Natural substrate) | — | −5.7 | 7 | 2 | 147.12926 | — |
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