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Congeneric ligands similar to 74M
Computationally docked structures of congeneric ligands similar to
BDBM16503
. This Compound is an exact match to PDB HET ID
74M
in crystal structure
2DC9
, and this crystal structure was used to guide the docking calculations.
Protein
2DC9
Reference
74M
,
BDBM16503
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16497
2DC9-results_16497.mol2
0.7546
24000
BDBM16499
2DC9-results_16499.mol2
3.0364
23
BDBM16500
2DC9-results_16500.mol2
4.1903
24
BDBM16501
2DC9-results_16501.mol2
3.5598
410
BDBM16502
2DC9-results_16502.mol2
5.0687
29
BDBM16503
2DC9-results_16503.mol2
4.6638
68000
BDBM16504
2DC9-results_16504.mol2
6.4625
9100
BDBM16505
2DC9-results_16505.mol2
6.8594
46000
BDBM16506
2DC9-results_16506.mol2
4.1832
15300
BDBM16508
2DC9-results_16508.mol2
3.6706
120
BDBM16509
2DC9-results_16509.mol2
4.5755
38
BDBM16510
2DC9-results_16510.mol2
2.9694
40
BDBM50042436
2DC9-results_50042436.mol2
1.9959
14000
BDBM50286441
2DC9-results_50286441.mol2
7.3293
310
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 74M from the 2DC9 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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