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Computationally docked structures of congeneric ligands similar to BDBM13602. This Compound is an exact match to PDB HET ID 214 in crystal structure 1Q6S, and this crystal structure was used to guide the docking calculations.
Protein 1Q6S
Reference 214, BDBM13602
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13595 1Q6S-results_13595.mol2 15.1646 16;120
BDBM13598 1Q6S-results_13598.mol2 14.2542 38;1600
BDBM13599 1Q6S-results_13599.mol2 16.1231 3;240
BDBM13600 1Q6S-results_13600.mol2 16.3444 10
BDBM13601 1Q6S-results_13601.mol2 17.8973 6
BDBM13602 1Q6S-results_13602.mol2 17.5102 12;220
BDBM13603 1Q6S-results_13603.mol2 19.0300 6
BDBM13604 1Q6S-results_13604.mol2 18.6526 5;200;280;7;58;100;1790;5340
BDBM13605 1Q6S-results_13605.mol2 19.4235 11
BDBM50142325 1Q6S-results_50142325.mol2 15.3472 62;20
BDBM50142333 1Q6S-results_50142333.mol2 12.5489 46;650
BDBM50308854 1Q6S-results_50308854.mol2 13.9950 5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 214 from the 1Q6S 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.