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Computationally docked structures of congeneric ligands similar to BDBM13604. This Compound is an exact match to PDB HET ID 600 in crystal structure 1Q6T, and this crystal structure was used to guide the docking calculations.
Protein 1Q6T
Reference 600, BDBM13604
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13595 1Q6T-results_13595.mol2 15.1167 16;120
BDBM13598 1Q6T-results_13598.mol2 14.0965 38;1600
BDBM13599 1Q6T-results_13599.mol2 16.9807 3;240
BDBM13600 1Q6T-results_13600.mol2 17.4811 10
BDBM13601 1Q6T-results_13601.mol2 18.1359 6
BDBM13602 1Q6T-results_13602.mol2 17.5416 12;220
BDBM13603 1Q6T-results_13603.mol2 18.8339 6
BDBM13604 1Q6T-results_13604.mol2 18.4558 5;200;280;7;58;100;1790;5340
BDBM13605 1Q6T-results_13605.mol2 19.5959 11
BDBM50142322 1Q6T-results_50142322.mol2 13.1194 930;69
BDBM50142325 1Q6T-results_50142325.mol2 15.5502 62;20
BDBM50142326 1Q6T-results_50142326.mol2 12.4980 370;74
BDBM50142328 1Q6T-results_50142328.mol2 15.2887 11;84
BDBM50308854 1Q6T-results_50308854.mol2 13.9458 5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 600 from the 1Q6T 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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