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Computationally docked structures of congeneric ligands similar to BDBM24643. This Compound is an exact match to PDB HET ID LZ8 in crystal structure 2VTO, and this crystal structure was used to guide the docking calculations.
Protein 2VTO
Reference LZ8, BDBM24643
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24638 2VTO-results_24638.mol2 4.4978 85000
BDBM24639 2VTO-results_24639.mol2 5.1921 850
BDBM24640 2VTO-results_24640.mol2 4.7484 730
BDBM24641 2VTO-results_24641.mol2 6.1505 1600
BDBM24642 2VTO-results_24642.mol2 6.7702 90
BDBM24643 2VTO-results_24643.mol2 6.4322 140
BDBM24644 2VTO-results_24644.mol2 6.6702 3
BDBM24645 2VTO-results_24645.mol2 7.4074 25
BDBM24646 2VTO-results_24646.mol2 7.5712 12
BDBM24647 2VTO-results_24647.mol2 7.5522 19
BDBM24648 2VTO-results_24648.mol2 7.5884 38
BDBM24649 2VTO-results_24649.mol2 8.0279 140
BDBM24650 2VTO-results_24650.mol2 8.4313 44
BDBM24651 2VTO-results_24651.mol2 8.0654 750
BDBM24654 2VTO-results_24654.mol2 8.1805 47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ8 from the 2VTO 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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