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Congeneric ligands similar to E6C
Computationally docked structures of congeneric ligands similar to
BDBM16510
. This Compound is an exact match to PDB HET ID
E6C
in crystal structure
1ITO
, and this crystal structure was used to guide the docking calculations.
Protein
1ITO
Reference
E6C
,
BDBM16510
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16497
1ITO-results_16497.mol2
3.0663
24000
BDBM16499
1ITO-results_16499.mol2
4.4973
23
BDBM16500
1ITO-results_16500.mol2
5.0615
24
BDBM16501
1ITO-results_16501.mol2
3.0352
410
BDBM16502
1ITO-results_16502.mol2
5.2630
29
BDBM16503
1ITO-results_16503.mol2
4.7398
68000
BDBM16504
1ITO-results_16504.mol2
4.6022
9100
BDBM16505
1ITO-results_16505.mol2
5.0694
46000
BDBM16506
1ITO-results_16506.mol2
1.3402
15300
BDBM16508
1ITO-results_16508.mol2
3.4177
120
BDBM16509
1ITO-results_16509.mol2
4.6733
38
BDBM16510
1ITO-results_16510.mol2
4.7472
40
BDBM50042436
1ITO-results_50042436.mol2
4.2941
14000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E6C from the 1ITO 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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