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Computationally docked structures of congeneric ligands similar to BDBM50221607. This Compound is an exact match to PDB HET ID HK1 in crystal structure 4FSM, and this crystal structure was used to guide the docking calculations.
Protein 4FSM
Reference HK1, BDBM50221607
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91895 4FSM-results_91895.mol2 4.9714 10000
BDBM50214559 4FSM-results_50214559.mol2 5.1220 5
BDBM50214577 4FSM-results_50214577.mol2 5.2579 22
BDBM50214599 4FSM-results_50214599.mol2 4.0845 1
BDBM50221568 4FSM-results_50221568.mol2 5.0194 25
BDBM50221575 4FSM-results_50221575.mol2 2.6006 2
BDBM50221585 4FSM-results_50221585.mol2 8.8493 1312;11
BDBM50221588 4FSM-results_50221588.mol2 6.4274 77
BDBM50221593 4FSM-results_50221593.mol2 6.8989 7
BDBM50221594 4FSM-results_50221594.mol2 6.6872 10000;>10000
BDBM50221607 4FSM-results_50221607.mol2 7.6217 24;25
BDBM50221608 4FSM-results_50221608.mol2 8.6108 779
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK1 from the 4FSM 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.