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Congeneric ligands similar to 042
Computationally docked structures of congeneric ligands similar to
BDBM16501
. This Compound is an exact match to PDB HET ID
042
in crystal structure
2DC7
, and this crystal structure was used to guide the docking calculations.
Protein
2DC7
Reference
042
,
BDBM16501
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16497
2DC7-results_16497.mol2
4.2538
24000
BDBM16499
2DC7-results_16499.mol2
7.1030
23
BDBM16500
2DC7-results_16500.mol2
8.7914
24
BDBM16501
2DC7-results_16501.mol2
7.7325
410
BDBM16502
2DC7-results_16502.mol2
7.8582
29
BDBM16503
2DC7-results_16503.mol2
3.1986
68000
BDBM16504
2DC7-results_16504.mol2
6.8775
9100
BDBM16505
2DC7-results_16505.mol2
7.2355
46000
BDBM16506
2DC7-results_16506.mol2
3.9981
15300
BDBM16508
2DC7-results_16508.mol2
5.7724
120
BDBM16509
2DC7-results_16509.mol2
7.5114
38
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 042 from the 2DC7 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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