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 7.615619
BDBM50379625 3TKH-results_50379625.mol2 6.071447
BDBM50379628 3TKH-results_50379628.mol2 7.534937
BDBM50379629 3TKH-results_50379629.mol2 6.774729
BDBM50379631 3TKH-results_50379631.mol2 6.617221
BDBM50379632 3TKH-results_50379632.mol2 8.48288
BDBM50379633 3TKH-results_50379633.mol2 8.486437
BDBM50379636 3TKH-results_50379636.mol2 7.73985
BDBM50379747 3TKH-results_50379747.mol2 7.478949
BDBM50379748 3TKH-results_50379748.mol2 7.3052206
BDBM50379750 3TKH-results_50379750.mol2 6.9714520
BDBM50379758 3TKH-results_50379758.mol2 6.657835
BDBM50379759 3TKH-results_50379759.mol2 6.6612440
BDBM50379762 3TKH-results_50379762.mol2 8.623335
BDBM50379769 3TKH-results_50379769.mol2 9.386512
*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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