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Congeneric ligands similar to HK1
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
Display
Compound
Structure File
Surflex 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
2
2
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
13
12;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
.
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