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Congeneric ligands similar to 76V
Computationally docked structures of congeneric ligands similar to
BDBM16500
. This Compound is an exact match to PDB HET ID
76V
in crystal structure
2DCB
, and this crystal structure was used to guide the docking calculations.
Protein
2DCB
Reference
76V
,
BDBM16500
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16497
2DCB-results_16497.mol2
4.9736
24000
BDBM16499
2DCB-results_16499.mol2
7.9478
23
BDBM16500
2DCB-results_16500.mol2
9.7089
24
BDBM16501
2DCB-results_16501.mol2
7.9582
410
BDBM16502
2DCB-results_16502.mol2
8.0785
29
BDBM16503
2DCB-results_16503.mol2
5.7777
68000
BDBM16504
2DCB-results_16504.mol2
7.3787
9100
BDBM16505
2DCB-results_16505.mol2
7.8554
46000
BDBM16506
2DCB-results_16506.mol2
3.8521
15300
BDBM16508
2DCB-results_16508.mol2
6.4851
120
BDBM16509
2DCB-results_16509.mol2
7.6900
38
BDBM16510
2DCB-results_16510.mol2
6.7761
40
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 76V from the 2DCB 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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