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Computationally docked structures of congeneric ligands similar to BDBM50379625. This Compound is an exact match to PDB HET ID 07S in crystal structure 3TKH, and this crystal structure was used to guide the docking calculations.
Protein 3TKH
Reference 07S, BDBM50379625
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50379623 3TKH-results_50379623.mol2 7.6156 19
BDBM50379625 3TKH-results_50379625.mol2 6.0714 47
BDBM50379628 3TKH-results_50379628.mol2 7.5349 37
BDBM50379629 3TKH-results_50379629.mol2 6.7747 29
BDBM50379631 3TKH-results_50379631.mol2 6.6172 21
BDBM50379632 3TKH-results_50379632.mol2 8.4828 8
BDBM50379633 3TKH-results_50379633.mol2 8.4864 37
BDBM50379636 3TKH-results_50379636.mol2 7.7398 5
BDBM50379747 3TKH-results_50379747.mol2 7.4789 49
BDBM50379748 3TKH-results_50379748.mol2 7.3052 206
BDBM50379750 3TKH-results_50379750.mol2 6.9714 520
BDBM50379758 3TKH-results_50379758.mol2 6.6578 35
BDBM50379759 3TKH-results_50379759.mol2 6.6612 440
BDBM50379762 3TKH-results_50379762.mol2 8.6233 35
BDBM50379769 3TKH-results_50379769.mol2 9.3865 12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 07S from the 3TKH is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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