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Congeneric ligands similar to 750
Computationally docked structures of congeneric ligands similar to
BDBM50098576
. This Compound is an exact match to PDB HET ID
750
in crystal structure
1NL6
, and this crystal structure was used to guide the docking calculations.
Protein
1NL6
Reference
750
,
BDBM50098576
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM19569
1NL6-results_19569.mol2
7.2833
58
BDBM19702
1NL6-results_19702.mol2
5.8894
150
BDBM19769
1NL6-results_19769.mol2
7.3232
70;80
BDBM19770
1NL6-results_19770.mol2
2.1582
0.01
BDBM19771
1NL6-results_19771.mol2
1.6640
2
BDBM19772
1NL6-results_19772.mol2
1.5836
19
BDBM19773
1NL6-results_19773.mol2
1.8623
42
BDBM19774
1NL6-results_19774.mol2
6.3542
29
BDBM19775
1NL6-results_19775.mol2
6.3482
0.14
BDBM19776
1NL6-results_19776.mol2
5.6664
30
BDBM50098576
1NL6-results_50098576.mol2
2.2456
0.00
30
BDBM50098577
1NL6-results_50098577.mol2
2.0190
980;0.16
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 750 from the 1NL6 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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