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Computationally docked structures of congeneric ligands similar to BDBM24644. This Compound is an exact match to PDB HET ID LZ9 in crystal structure 2VTP, and this crystal structure was used to guide the docking calculations.
Protein 2VTP
Reference LZ9, BDBM24644
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24638 2VTP-results_24638.mol2 2.8672 85000
BDBM24639 2VTP-results_24639.mol2 4.1799 850
BDBM24640 2VTP-results_24640.mol2 3.8504 730
BDBM24641 2VTP-results_24641.mol2 5.7305 1600
BDBM24642 2VTP-results_24642.mol2 6.2455 90
BDBM24643 2VTP-results_24643.mol2 6.0357 140
BDBM24644 2VTP-results_24644.mol2 6.1181 3
BDBM24645 2VTP-results_24645.mol2 7.0335 25
BDBM24646 2VTP-results_24646.mol2 7.2620 12
BDBM24647 2VTP-results_24647.mol2 7.4782 19
BDBM24648 2VTP-results_24648.mol2 7.5242 38
BDBM24649 2VTP-results_24649.mol2 7.6322 140
BDBM24650 2VTP-results_24650.mol2 8.4230 44
BDBM24651 2VTP-results_24651.mol2 7.7485 750
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ9 from the 2VTP 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.