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 8.6837285700
BDBM13436 2F6Z-results_13436.mol2 10.0620271200
BDBM13437 2F6Z-results_13437.mol2 5.1807164000
BDBM13438 2F6Z-results_13438.mol2 7.6098153500
BDBM13439 2F6Z-results_13439.mol2 9.4722148000
BDBM13443 2F6Z-results_13443.mol2 10.267664400
BDBM13453 2F6Z-results_13453.mol2 9.4549242000
BDBM13454 2F6Z-results_13454.mol2 9.7826224800
BDBM13456 2F6Z-results_13456.mol2 10.6587183700
BDBM13457 2F6Z-results_13457.mol2 9.3571146000
BDBM13458 2F6Z-results_13458.mol2 4.0159101100
BDBM13460 2F6Z-results_13460.mol2 9.735482100
BDBM13461 2F6Z-results_13461.mol2 13.75054800
BDBM13462 2F6Z-results_13462.mol2 11.97772500
*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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