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Computationally docked structures of congeneric ligands similar to BDBM13461. This Compound is an exact match to PDB HET ID UN5 in crystal structure 2F6Z, and this crystal structure was used to guide the docking calculations.
Protein 2F6Z
Reference UN5, BDBM13461
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13435 2F6Z-results_13435.mol2 8.6837 285700
BDBM13436 2F6Z-results_13436.mol2 10.0620 271200
BDBM13437 2F6Z-results_13437.mol2 5.1807 164000
BDBM13438 2F6Z-results_13438.mol2 7.6098 153500
BDBM13439 2F6Z-results_13439.mol2 9.4722 148000
BDBM13443 2F6Z-results_13443.mol2 10.2676 64400
BDBM13453 2F6Z-results_13453.mol2 9.4549 242000
BDBM13454 2F6Z-results_13454.mol2 9.7826 224800
BDBM13456 2F6Z-results_13456.mol2 10.6587 183700
BDBM13457 2F6Z-results_13457.mol2 9.3571 146000
BDBM13458 2F6Z-results_13458.mol2 4.0159 101100
BDBM13460 2F6Z-results_13460.mol2 9.7354 82100
BDBM13461 2F6Z-results_13461.mol2 13.7505 4800
BDBM13462 2F6Z-results_13462.mol2 11.9777 2500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN5 from the 2F6Z 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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