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Computationally docked structures of congeneric ligands similar to BDBM50098576. This Compound is an exact match to PDB HET ID 750 in crystal structure 1NL6, and this crystal structure was used to guide the docking calculations.
Protein 1NL6
Reference 750, BDBM50098576
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM19569 1NL6-results_19569.mol2 7.2833 58
BDBM19702 1NL6-results_19702.mol2 5.8894 150
BDBM19769 1NL6-results_19769.mol2 7.3232 70;80
BDBM19770 1NL6-results_19770.mol2 2.1582 0.01
BDBM19771 1NL6-results_19771.mol2 1.6640 2
BDBM19772 1NL6-results_19772.mol2 1.5836 19
BDBM19773 1NL6-results_19773.mol2 1.8623 42
BDBM19774 1NL6-results_19774.mol2 6.3542 29
BDBM19775 1NL6-results_19775.mol2 6.3482 0.14
BDBM19776 1NL6-results_19776.mol2 5.6664 30
BDBM50098576 1NL6-results_50098576.mol2 2.2456 0.0030
BDBM50098577 1NL6-results_50098577.mol2 2.0190 980;0.16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 750 from the 1NL6 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.